1-cyclopentyl-3-[(3,4-dimethoxyphenyl)methyl]thiourea

C15H22N2O2S — CID 19680174

IUPAC1-cyclopentyl-3-[(3,4-dimethoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)NC2CCCC2)cc1OC
InChIInChI=1S/C15H22N2O2S/c1-18-13-8-7-11(9-14(13)19-2)10-16-15(20)17-12-5-3-4-6-12/h7-9,12H,3-6,10H2,1-2H3,(H2,16,17,20)
InChIKeySEIBOJHNIUMIDB-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.61
Rot. Bonds5

About 1-cyclopentyl-3-[(3,4-dimethoxyphenyl)methyl]thiourea

1-cyclopentyl-3-[(3,4-dimethoxyphenyl)methyl]thiourea (PubChem CID 19680174) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 1-cyclopentyl-3-[(3,4-dimethoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-cyclopentyl-3-[(3,4-dimethoxyphenyl)methyl]thiourea
PubChem CID19680174
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name1-cyclopentyl-3-[(3,4-dimethoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)NC2CCCC2)cc1OC
InChIInChI=1S/C15H22N2O2S/c1-18-13-8-7-11(9-14(13)19-2)10-16-15(20)17-12-5-3-4-6-12/h7-9,12H,3-6,10H2,1-2H3,(H2,16,17,20)
InChIKeySEIBOJHNIUMIDB-UHFFFAOYSA-N
XLogP2.61
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.61
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-cyclohexyl-3-[(3,4-diethoxyphenyl)methyl]thiourea
CID 17267900
1-cyclohexyl-3-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]thiourea
CID 108780117
1-N-cyclohexyl-2-N-[(3,4-dimethoxyphenyl)methyl]cyclopropane-1,2-dicarboxamide
CID 109132413
N-cycloheptyl-2-(3,4-dimethoxyphenyl)acetamide
CID 720355
1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 9096186
1-benzyl-3-[(3,4-dimethoxyphenyl)methyl]thiourea
CID 8669526
N'-cyclopentyl-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
CID 4550942
1-cyclopentyl-3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-2-methylguanidine
CID 110992277
1-cyclopentyl-N-[(3,4-dimethoxyphenyl)methyl]methanamine
CID 43317290
4-N-cyclopropyl-1-N-[(3,4-dimethoxyphenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109144703
1-[(4-butoxy-3-methoxyphenyl)methyl]-3-cyclohexylurea
CID 46762304
1-cyclopentyl-3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110992276

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[(3,4-dimethoxyphenyl)methyl]thiourea?
The IUPAC name of 1-cyclopentyl-3-[(3,4-dimethoxyphenyl)methyl]thiourea (CID 19680174) is 1-cyclopentyl-3-[(3,4-dimethoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-cyclopentyl-3-[(3,4-dimethoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-cyclopentyl-3-[(3,4-dimethoxyphenyl)methyl]thiourea is COc1ccc(CNC(=S)NC2CCCC2)cc1OC.
What is the InChIKey of 1-cyclopentyl-3-[(3,4-dimethoxyphenyl)methyl]thiourea?
The InChIKey is SEIBOJHNIUMIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-18-13-8-7-11(9-14(13)19-2)10-16-15(20)17-12-5-3-4-6-12/h7-9,12H,3-6,10H2,1-2H3,(H2,16,17,20).
What are the key properties of 1-cyclopentyl-3-[(3,4-dimethoxyphenyl)methyl]thiourea?
1-cyclopentyl-3-[(3,4-dimethoxyphenyl)methyl]thiourea has a molecular weight of 294.42 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-[(3,4-dimethoxyphenyl)methyl]thiourea is sourced from PubChem (CID 19680174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).