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4-(1-cyclopenta-1,3-dienyl)-6-thiophen-2-yl-3,,4-dihydro-1H-pyrimidin

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摘 要: 4-(1-cyclopenta-1,3-dienyl)-6-thiophen-2-yl-3,,4-dihydro-1H-pyrimidine-2-thione,Canonical SMILES: C1C=CC=C1C2C=C(NC(=S)N2)C3=CC=CS3,InChI: InChI=1/C13H12N2S2/c16-13-14-10(9-4-1-2-5-9)8-11(15-13)12-6-3-7-17-12/,h1-4,6-8,10H,5H2,(H2,14,15,16)/f/h14-15
[Synonyms]

[Structure]
 4-(1-cyclopenta-1,3-dienyl)-6-thiophen-2-yl-3,,4-dihydro-1H-pyrimidin

[ Properties Computed from Structure]
Molecular Weight260.37778 [g/mol]
Molecular FormulaC13H12N2S2
XLogP1.4
H-Bond Donor2
H-Bond Acceptor0
Rotatable Bond Count2
Tautomer Count3
Exact Mass260.04419
MonoIsotopic Mass260.04419
Topological Polar Surface Area24.1
Heavy Atom Count17
Formal Charge0
Complexity423
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count1
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 4-(1-cyclopenta-1,3-dienyl)-6-thiophen-2-yl-3,
4-dihydro-1H-pyrimidine-2-thione
Canonical SMILES: C1C=CC=C1C2C=C(NC(=S)N2)C3=CC=CS3
InChI: InChI=1/C13H12N2S2/c16-13-14-10(9-4-1-2-5-9)8-11(15-13)12-6-3-7-17-12/
h1-4,6-8,10H,5H2,(H2,14,15,16)/f/h14-15H

 
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