1-[1-(3-methylphenyl)cyclopentyl]-3-pyridin-3-ylthiourea

C18H21N3S — CID 100772383

IUPAC1-[1-(3-methylphenyl)cyclopentyl]-3-pyridin-3-ylthiourea
SMILESCc1cccc(C2(NC(=S)Nc3cccnc3)CCCC2)c1
InChIInChI=1S/C18H21N3S/c1-14-6-4-7-15(12-14)18(9-2-3-10-18)21-17(22)20-16-8-5-11-19-13-16/h4-8,11-13H,2-3,9-10H2,1H3,(H2,20,21,22)
InChIKeyARWFJLBUZURXQY-UHFFFAOYSA-N
MW311.45 g/mol
LogP4.15
Rot. Bonds3

About 1-[1-(3-methylphenyl)cyclopentyl]-3-pyridin-3-ylthiourea

1-[1-(3-methylphenyl)cyclopentyl]-3-pyridin-3-ylthiourea (PubChem CID 100772383) has the molecular formula C18H21N3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 1-[1-(3-methylphenyl)cyclopentyl]-3-pyridin-3-ylthiourea.

Molecular Properties

Compound Name1-[1-(3-methylphenyl)cyclopentyl]-3-pyridin-3-ylthiourea
PubChem CID100772383
Molecular FormulaC18H21N3S
Molecular Weight311.45 g/mol
Exact Mass311.15
IUPAC Name1-[1-(3-methylphenyl)cyclopentyl]-3-pyridin-3-ylthiourea
SMILESCc1cccc(C2(NC(=S)Nc3cccnc3)CCCC2)c1
InChIInChI=1S/C18H21N3S/c1-14-6-4-7-15(12-14)18(9-2-3-10-18)21-17(22)20-16-8-5-11-19-13-16/h4-8,11-13H,2-3,9-10H2,1H3,(H2,20,21,22)
InChIKeyARWFJLBUZURXQY-UHFFFAOYSA-N
XLogP4.15
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 54.15
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-(3-methylphenyl)-3-[1-(4-methylphenyl)cyclopentyl]thiourea
CID 100764603
methyl 3-[(1-pyridin-3-ylcyclopentyl)carbamothioylamino]benzoate
CID 100769997
1-(3-methoxy-2-pyridinyl)-3-[1-(3-methylphenyl)cyclopentyl]thiourea
CID 100772660
1-[4-(cyanomethyl)phenyl]-3-[1-(3-methylphenyl)cyclopentyl]thiourea
CID 100767555
1-(3-methoxyphenyl)-3-(1-pyridin-4-ylcyclopentyl)thiourea
CID 100766059
1-(3,5-dimethylphenyl)-3-(1-pyridin-4-ylcyclopentyl)thiourea
CID 100765080
1-(2,6-difluorophenyl)-3-(1-pyridin-3-ylcyclopentyl)thiourea
CID 100769368
1-(1,3-benzodioxol-5-yl)-3-(1-pyridin-3-ylcyclopentyl)thiourea
CID 100767333
1-(4-cyclopentyloxyphenyl)-3-(1-pyridin-3-ylcyclopentyl)thiourea
CID 100771371
1-[3-(trifluoromethyl)phenyl]-3-[1-[3-(trifluoromethyl)phenyl]cyclopentyl]thiourea
CID 100766675

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-methylphenyl)cyclopentyl]-3-pyridin-3-ylthiourea?
The IUPAC name of 1-[1-(3-methylphenyl)cyclopentyl]-3-pyridin-3-ylthiourea (CID 100772383) is 1-[1-(3-methylphenyl)cyclopentyl]-3-pyridin-3-ylthiourea.
What is the SMILES notation for 1-[1-(3-methylphenyl)cyclopentyl]-3-pyridin-3-ylthiourea?
The canonical SMILES for 1-[1-(3-methylphenyl)cyclopentyl]-3-pyridin-3-ylthiourea is Cc1cccc(C2(NC(=S)Nc3cccnc3)CCCC2)c1.
What is the InChIKey of 1-[1-(3-methylphenyl)cyclopentyl]-3-pyridin-3-ylthiourea?
The InChIKey is ARWFJLBUZURXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3S/c1-14-6-4-7-15(12-14)18(9-2-3-10-18)21-17(22)20-16-8-5-11-19-13-16/h4-8,11-13H,2-3,9-10H2,1H3,(H2,20,21,22).
What are the key properties of 1-[1-(3-methylphenyl)cyclopentyl]-3-pyridin-3-ylthiourea?
1-[1-(3-methylphenyl)cyclopentyl]-3-pyridin-3-ylthiourea has a molecular weight of 311.45 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-methylphenyl)cyclopentyl]-3-pyridin-3-ylthiourea is sourced from PubChem (CID 100772383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).