1-(3-chloro-4-methoxyphenyl)-3-[1-[2-(3-methylphenyl)ethyl]cyclopentyl]thiourea

C22H27ClN2OS — CID 100767770

IUPAC1-(3-chloro-4-methoxyphenyl)-3-[1-[2-(3-methylphenyl)ethyl]cyclopentyl]thiourea
SMILESCOc1ccc(NC(=S)NC2(CCc3cccc(C)c3)CCCC2)cc1Cl
InChIInChI=1S/C22H27ClN2OS/c1-16-6-5-7-17(14-16)10-13-22(11-3-4-12-22)25-21(27)24-18-8-9-20(26-2)19(23)15-18/h5-9,14-15H,3-4,10-13H2,1-2H3,(H2,24,25,27)
InChIKeyFXCROLQIONKFIA-UHFFFAOYSA-N
MW402.99 g/mol
LogP5.89
Rot. Bonds6

About 1-(3-chloro-4-methoxyphenyl)-3-[1-[2-(3-methylphenyl)ethyl]cyclopentyl]thiourea

1-(3-chloro-4-methoxyphenyl)-3-[1-[2-(3-methylphenyl)ethyl]cyclopentyl]thiourea (PubChem CID 100767770) has the molecular formula C22H27ClN2OS and a molecular weight of 402.99 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-3-[1-[2-(3-methylphenyl)ethyl]cyclopentyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-3-[1-[2-(3-methylphenyl)ethyl]cyclopentyl]thiourea
PubChem CID100767770
Molecular FormulaC22H27ClN2OS
Molecular Weight402.99 g/mol
Exact Mass402.15
IUPAC Name1-(3-chloro-4-methoxyphenyl)-3-[1-[2-(3-methylphenyl)ethyl]cyclopentyl]thiourea
SMILESCOc1ccc(NC(=S)NC2(CCc3cccc(C)c3)CCCC2)cc1Cl
InChIInChI=1S/C22H27ClN2OS/c1-16-6-5-7-17(14-16)10-13-22(11-3-4-12-22)25-21(27)24-18-8-9-20(26-2)19(23)15-18/h5-9,14-15H,3-4,10-13H2,1-2H3,(H2,24,25,27)
InChIKeyFXCROLQIONKFIA-UHFFFAOYSA-N
XLogP5.89
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.99
LogP ≤ 55.89
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-(3,5-dimethylphenyl)-3-[1-[2-(3-methylphenyl)ethyl]cyclopentyl]thiourea
CID 100765123
1-(3-chloro-4-methoxyphenyl)-3-(3-methylphenyl)thiourea
CID 19677523
1-N'-(3-chloro-4-methoxyphenyl)-1-N-[(3-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108975139
ethyl 2-chloro-4-[[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]carbamothioylamino]benzoate
CID 100770883
1-(3-chloro-4-methoxyphenyl)-3-(3-chlorophenyl)thiourea
CID 19677525
1-(3-chloro-4-methoxyphenyl)-3-(1-pyridin-4-ylcyclopentyl)thiourea
CID 100767724
ethyl 2-chloro-5-[[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]carbamothioylamino]benzoate
CID 100770772
1-(2,4-dimethylphenyl)-3-[1-(2-phenylethyl)cyclopentyl]thiourea
CID 100764895
1-(3-chloro-4-methoxyphenyl)-2-[(3-methylphenyl)methyl]guanidine
CID 111046308
1-(3-chloro-4-methoxyphenyl)-3-(2,6-dimethylphenyl)thiourea
CID 42993028
1-[1-(2-phenylethyl)cyclopentyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100771317
1-[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]-3-pyridin-4-ylthiourea
CID 100772553

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-[1-[2-(3-methylphenyl)ethyl]cyclopentyl]thiourea?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-[1-[2-(3-methylphenyl)ethyl]cyclopentyl]thiourea (CID 100767770) is 1-(3-chloro-4-methoxyphenyl)-3-[1-[2-(3-methylphenyl)ethyl]cyclopentyl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-3-[1-[2-(3-methylphenyl)ethyl]cyclopentyl]thiourea?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-3-[1-[2-(3-methylphenyl)ethyl]cyclopentyl]thiourea is COc1ccc(NC(=S)NC2(CCc3cccc(C)c3)CCCC2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-3-[1-[2-(3-methylphenyl)ethyl]cyclopentyl]thiourea?
The InChIKey is FXCROLQIONKFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2OS/c1-16-6-5-7-17(14-16)10-13-22(11-3-4-12-22)25-21(27)24-18-8-9-20(26-2)19(23)15-18/h5-9,14-15H,3-4,10-13H2,1-2H3,(H2,24,25,27).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-3-[1-[2-(3-methylphenyl)ethyl]cyclopentyl]thiourea?
1-(3-chloro-4-methoxyphenyl)-3-[1-[2-(3-methylphenyl)ethyl]cyclopentyl]thiourea has a molecular weight of 402.99 g/mol, XLogP of 5.89, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-3-[1-[2-(3-methylphenyl)ethyl]cyclopentyl]thiourea is sourced from PubChem (CID 100767770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).