1-[4-(cyanomethyl)phenyl]-3-[1-(furan-2-yl)cyclopentyl]thiourea

C18H19N3OS — CID 100767625

IUPAC1-[4-(cyanomethyl)phenyl]-3-[1-(furan-2-yl)cyclopentyl]thiourea
SMILESN#CCc1ccc(NC(=S)NC2(c3ccco3)CCCC2)cc1
InChIInChI=1S/C18H19N3OS/c19-12-9-14-5-7-15(8-6-14)20-17(23)21-18(10-1-2-11-18)16-4-3-13-22-16/h3-8,13H,1-2,9-11H2,(H2,20,21,23)
InChIKeyJVJMUAAOJZKXDT-UHFFFAOYSA-N
MW325.44 g/mol
LogP4.10
Rot. Bonds4

About 1-[4-(cyanomethyl)phenyl]-3-[1-(furan-2-yl)cyclopentyl]thiourea

1-[4-(cyanomethyl)phenyl]-3-[1-(furan-2-yl)cyclopentyl]thiourea (PubChem CID 100767625) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)phenyl]-3-[1-(furan-2-yl)cyclopentyl]thiourea.

Molecular Properties

Compound Name1-[4-(cyanomethyl)phenyl]-3-[1-(furan-2-yl)cyclopentyl]thiourea
PubChem CID100767625
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC Name1-[4-(cyanomethyl)phenyl]-3-[1-(furan-2-yl)cyclopentyl]thiourea
SMILESN#CCc1ccc(NC(=S)NC2(c3ccco3)CCCC2)cc1
InChIInChI=1S/C18H19N3OS/c19-12-9-14-5-7-15(8-6-14)20-17(23)21-18(10-1-2-11-18)16-4-3-13-22-16/h3-8,13H,1-2,9-11H2,(H2,20,21,23)
InChIKeyJVJMUAAOJZKXDT-UHFFFAOYSA-N
XLogP4.10
TPSA60.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[1-(furan-2-yl)cyclopentyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100769202
1-[4-(cyanomethyl)phenyl]-3-[1-(3-methylphenyl)cyclopentyl]thiourea
CID 100767555
1-(3-bromophenyl)-3-[1-(furan-2-yl)cyclopentyl]thiourea
CID 100765827
1-[4-(cyanomethyl)phenyl]-3-(3-pyrrolidin-1-ylpropyl)thiourea
CID 100630399
1-tert-butyl-3-[4-(cyanomethyl)phenyl]thiourea
CID 100582036
methyl 3-[[1-(furan-2-yl)cyclopentyl]carbamothioylamino]-4-methylbenzoate
CID 100768414
1-(4-chlorophenyl)-3-(1-phenylcyclopentyl)thiourea
CID 100765608
1-(4-bromophenyl)-3-(1-phenylcyclopentyl)thiourea
CID 100765866
2-[1-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]cyclopentyl]acetic acid
CID 2811971
1-(4-ethylphenyl)-3-[1-(4-methoxyphenyl)cyclopentyl]thiourea
CID 100766912
N-[4-[[(1-cyanocyclopentanecarbonyl)amino]methyl]phenyl]furan-2-carboxamide
CID 39856169
1-[4-(cyanomethyl)phenyl]-3-[(2R)-4-phenylbutan-2-yl]thiourea
CID 100661906

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)phenyl]-3-[1-(furan-2-yl)cyclopentyl]thiourea?
The IUPAC name of 1-[4-(cyanomethyl)phenyl]-3-[1-(furan-2-yl)cyclopentyl]thiourea (CID 100767625) is 1-[4-(cyanomethyl)phenyl]-3-[1-(furan-2-yl)cyclopentyl]thiourea.
What is the SMILES notation for 1-[4-(cyanomethyl)phenyl]-3-[1-(furan-2-yl)cyclopentyl]thiourea?
The canonical SMILES for 1-[4-(cyanomethyl)phenyl]-3-[1-(furan-2-yl)cyclopentyl]thiourea is N#CCc1ccc(NC(=S)NC2(c3ccco3)CCCC2)cc1.
What is the InChIKey of 1-[4-(cyanomethyl)phenyl]-3-[1-(furan-2-yl)cyclopentyl]thiourea?
The InChIKey is JVJMUAAOJZKXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS/c19-12-9-14-5-7-15(8-6-14)20-17(23)21-18(10-1-2-11-18)16-4-3-13-22-16/h3-8,13H,1-2,9-11H2,(H2,20,21,23).
What are the key properties of 1-[4-(cyanomethyl)phenyl]-3-[1-(furan-2-yl)cyclopentyl]thiourea?
1-[4-(cyanomethyl)phenyl]-3-[1-(furan-2-yl)cyclopentyl]thiourea has a molecular weight of 325.44 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyanomethyl)phenyl]-3-[1-(furan-2-yl)cyclopentyl]thiourea is sourced from PubChem (CID 100767625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).