1-(4-cyclopentyloxyphenyl)-3-[(1R)-1-(3,4-dimethylphenyl)ethyl]thiourea

C22H28N2OS — CID 100730197

IUPAC1-(4-cyclopentyloxyphenyl)-3-[(1R)-1-(3,4-dimethylphenyl)ethyl]thiourea
SMILESCc1ccc([C@@H](C)NC(=S)Nc2ccc(OC3CCCC3)cc2)cc1C
InChIInChI=1S/C22H28N2OS/c1-15-8-9-18(14-16(15)2)17(3)23-22(26)24-19-10-12-21(13-11-19)25-20-6-4-5-7-20/h8-14,17,20H,4-7H2,1-3H3,(H2,23,24,26)/t17-/m1/s1
InChIKeyODCWWOGIWKZPJZ-QGZVFWFLSA-N
MW368.55 g/mol
LogP5.67
Rot. Bonds5

About 1-(4-cyclopentyloxyphenyl)-3-[(1R)-1-(3,4-dimethylphenyl)ethyl]thiourea

1-(4-cyclopentyloxyphenyl)-3-[(1R)-1-(3,4-dimethylphenyl)ethyl]thiourea (PubChem CID 100730197) has the molecular formula C22H28N2OS and a molecular weight of 368.55 g/mol. Its IUPAC name is 1-(4-cyclopentyloxyphenyl)-3-[(1R)-1-(3,4-dimethylphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(4-cyclopentyloxyphenyl)-3-[(1R)-1-(3,4-dimethylphenyl)ethyl]thiourea
PubChem CID100730197
Molecular FormulaC22H28N2OS
Molecular Weight368.55 g/mol
Exact Mass368.19
IUPAC Name1-(4-cyclopentyloxyphenyl)-3-[(1R)-1-(3,4-dimethylphenyl)ethyl]thiourea
SMILESCc1ccc([C@@H](C)NC(=S)Nc2ccc(OC3CCCC3)cc2)cc1C
InChIInChI=1S/C22H28N2OS/c1-15-8-9-18(14-16(15)2)17(3)23-22(26)24-19-10-12-21(13-11-19)25-20-6-4-5-7-20/h8-14,17,20H,4-7H2,1-3H3,(H2,23,24,26)/t17-/m1/s1
InChIKeyODCWWOGIWKZPJZ-QGZVFWFLSA-N
XLogP5.67
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.55
LogP ≤ 55.67
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-cyclopentyloxyphenyl)-3-[1-(3,4-dimethylphenyl)ethyl]thiourea
CID 133216431
1-(4-cyclopentyloxyphenyl)-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea
CID 100643883
1-(4-cyclopentyloxyphenyl)-3-[(1S)-1-(2,5-dimethylphenyl)ethyl]thiourea
CID 100670837
1-(4-cyclopentyloxyphenyl)-3-[(1S)-1-(3,4-diethoxyphenyl)ethyl]thiourea
CID 100743634
1-(4-cyclopentyloxyphenyl)-3-[1-(3,4-dimethylphenoxy)propan-2-yl]thiourea
CID 133230991
1-[1-(3,4-dimethylphenyl)ethyl]-3-(4-ethoxyphenyl)thiourea
CID 19675005
1-(4-cyclopentyloxyphenyl)-3-[1-(4-methoxyphenyl)-3-methylbutyl]thiourea
CID 133215676
1-(4-cyclopentyloxyphenyl)-3-[(1R)-1-(4-methylphenyl)propyl]thiourea
CID 100651290
1-[1-(3,4-dimethylphenyl)ethyl]-3-phenylthiourea
CID 19674967
1-[1-(3,4-dimethylphenyl)ethyl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 133216429
1-(4-cyclopentyloxyphenyl)-3-(4-methylphenyl)thiourea
CID 100639528
1-cyclopentyl-3-[1-(3,4-dimethylphenyl)ethyl]thiourea
CID 19675012

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclopentyloxyphenyl)-3-[(1R)-1-(3,4-dimethylphenyl)ethyl]thiourea?
The IUPAC name of 1-(4-cyclopentyloxyphenyl)-3-[(1R)-1-(3,4-dimethylphenyl)ethyl]thiourea (CID 100730197) is 1-(4-cyclopentyloxyphenyl)-3-[(1R)-1-(3,4-dimethylphenyl)ethyl]thiourea.
What is the SMILES notation for 1-(4-cyclopentyloxyphenyl)-3-[(1R)-1-(3,4-dimethylphenyl)ethyl]thiourea?
The canonical SMILES for 1-(4-cyclopentyloxyphenyl)-3-[(1R)-1-(3,4-dimethylphenyl)ethyl]thiourea is Cc1ccc([C@@H](C)NC(=S)Nc2ccc(OC3CCCC3)cc2)cc1C.
What is the InChIKey of 1-(4-cyclopentyloxyphenyl)-3-[(1R)-1-(3,4-dimethylphenyl)ethyl]thiourea?
The InChIKey is ODCWWOGIWKZPJZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H28N2OS/c1-15-8-9-18(14-16(15)2)17(3)23-22(26)24-19-10-12-21(13-11-19)25-20-6-4-5-7-20/h8-14,17,20H,4-7H2,1-3H3,(H2,23,24,26)/t17-/m1/s1.
What are the key properties of 1-(4-cyclopentyloxyphenyl)-3-[(1R)-1-(3,4-dimethylphenyl)ethyl]thiourea?
1-(4-cyclopentyloxyphenyl)-3-[(1R)-1-(3,4-dimethylphenyl)ethyl]thiourea has a molecular weight of 368.55 g/mol, XLogP of 5.67, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclopentyloxyphenyl)-3-[(1R)-1-(3,4-dimethylphenyl)ethyl]thiourea is sourced from PubChem (CID 100730197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).