1-[4-(cyanomethyl)phenyl]-3-[1-(3-methylphenyl)cyclopentyl]thiourea

C21H23N3S — CID 100767555

IUPAC1-[4-(cyanomethyl)phenyl]-3-[1-(3-methylphenyl)cyclopentyl]thiourea
SMILESCc1cccc(C2(NC(=S)Nc3ccc(CC#N)cc3)CCCC2)c1
InChIInChI=1S/C21H23N3S/c1-16-5-4-6-18(15-16)21(12-2-3-13-21)24-20(25)23-19-9-7-17(8-10-19)11-14-22/h4-10,15H,2-3,11-13H2,1H3,(H2,23,24,25)
InChIKeyOXHHPABYWZHXPD-UHFFFAOYSA-N
MW349.50 g/mol
LogP4.82
Rot. Bonds4

About 1-[4-(cyanomethyl)phenyl]-3-[1-(3-methylphenyl)cyclopentyl]thiourea

1-[4-(cyanomethyl)phenyl]-3-[1-(3-methylphenyl)cyclopentyl]thiourea (PubChem CID 100767555) has the molecular formula C21H23N3S and a molecular weight of 349.50 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)phenyl]-3-[1-(3-methylphenyl)cyclopentyl]thiourea.

Molecular Properties

Compound Name1-[4-(cyanomethyl)phenyl]-3-[1-(3-methylphenyl)cyclopentyl]thiourea
PubChem CID100767555
Molecular FormulaC21H23N3S
Molecular Weight349.50 g/mol
Exact Mass349.16
IUPAC Name1-[4-(cyanomethyl)phenyl]-3-[1-(3-methylphenyl)cyclopentyl]thiourea
SMILESCc1cccc(C2(NC(=S)Nc3ccc(CC#N)cc3)CCCC2)c1
InChIInChI=1S/C21H23N3S/c1-16-5-4-6-18(15-16)21(12-2-3-13-21)24-20(25)23-19-9-7-17(8-10-19)11-14-22/h4-10,15H,2-3,11-13H2,1H3,(H2,23,24,25)
InChIKeyOXHHPABYWZHXPD-UHFFFAOYSA-N
XLogP4.82
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylphenyl)-3-[1-(3-methylphenyl)cyclopentyl]thiourea
CID 100764726
1-(4-bromophenyl)-3-[1-(3-methylphenyl)cyclopentyl]thiourea
CID 100765878
1-[4-(cyanomethyl)phenyl]-3-[1-(furan-2-yl)cyclopentyl]thiourea
CID 100767625
1-[1-(3-methylphenyl)cyclopentyl]-3-pyridin-3-ylthiourea
CID 100772383
1-(3-methylphenyl)-3-[1-(4-methylphenyl)cyclopentyl]thiourea
CID 100764603
1-(3-methoxy-2-pyridinyl)-3-[1-(3-methylphenyl)cyclopentyl]thiourea
CID 100772660
1-(4-chlorophenyl)-3-(1-phenylcyclopentyl)thiourea
CID 100765608
1-(4-bromophenyl)-3-(1-phenylcyclopentyl)thiourea
CID 100765866
1-(4-methoxyphenyl)-3-(1-phenylcyclopentyl)thiourea
CID 100766125
N-[4-(cyanomethyl)phenyl]-2-(3-methylanilino)acetamide
CID 51202790
N-(cyanomethyl)-2-[[1-(3-methylphenyl)cyclopentyl]amino]acetamide
CID 56790178
1-[4-(cyanomethyl)phenyl]-3-[1-(2,5-dimethylphenyl)ethyl]thiourea
CID 133154409

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)phenyl]-3-[1-(3-methylphenyl)cyclopentyl]thiourea?
The IUPAC name of 1-[4-(cyanomethyl)phenyl]-3-[1-(3-methylphenyl)cyclopentyl]thiourea (CID 100767555) is 1-[4-(cyanomethyl)phenyl]-3-[1-(3-methylphenyl)cyclopentyl]thiourea.
What is the SMILES notation for 1-[4-(cyanomethyl)phenyl]-3-[1-(3-methylphenyl)cyclopentyl]thiourea?
The canonical SMILES for 1-[4-(cyanomethyl)phenyl]-3-[1-(3-methylphenyl)cyclopentyl]thiourea is Cc1cccc(C2(NC(=S)Nc3ccc(CC#N)cc3)CCCC2)c1.
What is the InChIKey of 1-[4-(cyanomethyl)phenyl]-3-[1-(3-methylphenyl)cyclopentyl]thiourea?
The InChIKey is OXHHPABYWZHXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3S/c1-16-5-4-6-18(15-16)21(12-2-3-13-21)24-20(25)23-19-9-7-17(8-10-19)11-14-22/h4-10,15H,2-3,11-13H2,1H3,(H2,23,24,25).
What are the key properties of 1-[4-(cyanomethyl)phenyl]-3-[1-(3-methylphenyl)cyclopentyl]thiourea?
1-[4-(cyanomethyl)phenyl]-3-[1-(3-methylphenyl)cyclopentyl]thiourea has a molecular weight of 349.50 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyanomethyl)phenyl]-3-[1-(3-methylphenyl)cyclopentyl]thiourea is sourced from PubChem (CID 100767555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).