1-(2-cyanoethyl)-1-cyclohexyl-3-(4-methoxyphenyl)thiourea

C17H23N3OS — CID 2807290

IUPAC1-(2-cyanoethyl)-1-cyclohexyl-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)N(CCC#N)C2CCCCC2)cc1
InChIInChI=1S/C17H23N3OS/c1-21-16-10-8-14(9-11-16)19-17(22)20(13-5-12-18)15-6-3-2-4-7-15/h8-11,15H,2-7,13H2,1H3,(H,19,22)
InChIKeyOBQBGUJCVDXXAM-UHFFFAOYSA-N
MW317.46 g/mol
LogP3.94
Rot. Bonds5

About 1-(2-cyanoethyl)-1-cyclohexyl-3-(4-methoxyphenyl)thiourea

1-(2-cyanoethyl)-1-cyclohexyl-3-(4-methoxyphenyl)thiourea (PubChem CID 2807290) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-1-cyclohexyl-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(2-cyanoethyl)-1-cyclohexyl-3-(4-methoxyphenyl)thiourea
PubChem CID2807290
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC Name1-(2-cyanoethyl)-1-cyclohexyl-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)N(CCC#N)C2CCCCC2)cc1
InChIInChI=1S/C17H23N3OS/c1-21-16-10-8-14(9-11-16)19-17(22)20(13-5-12-18)15-6-3-2-4-7-15/h8-11,15H,2-7,13H2,1H3,(H,19,22)
InChIKeyOBQBGUJCVDXXAM-UHFFFAOYSA-N
XLogP3.94
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[2-cyanoethyl(cyclohexyl)carbamothioyl]amino]benzoate
CID 3192434
1-cyclohexyl-3-(4-methoxyphenyl)-1-methylthiourea
CID 7939510
3-(4-methoxyphenyl)-1-(3-methylbutyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea
CID 24761473
1-(2-cyanoethyl)-3-(4-methoxyphenyl)-1-sulfanylurea
CID 87927226
1-cyclohexyl-1-(2-ethoxyethyl)-3-phenylthiourea
CID 13332077
1-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)thiourea
CID 1136730
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8680739
1-cyclohexyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)thiourea
CID 1163852
1-cyclopentyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)thiourea
CID 1137416
2-[cyclopentyl(2-hydroxyethyl)amino]-N-(4-methoxyphenyl)acetamide
CID 60911412
1-cyclohexyl-3-[4-(difluoromethoxy)phenyl]-1-methylthiourea
CID 7109259
1-[[4-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)thiourea
CID 18883856

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethyl)-1-cyclohexyl-3-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-(2-cyanoethyl)-1-cyclohexyl-3-(4-methoxyphenyl)thiourea (CID 2807290) is 1-(2-cyanoethyl)-1-cyclohexyl-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-(2-cyanoethyl)-1-cyclohexyl-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-(2-cyanoethyl)-1-cyclohexyl-3-(4-methoxyphenyl)thiourea is COc1ccc(NC(=S)N(CCC#N)C2CCCCC2)cc1.
What is the InChIKey of 1-(2-cyanoethyl)-1-cyclohexyl-3-(4-methoxyphenyl)thiourea?
The InChIKey is OBQBGUJCVDXXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-21-16-10-8-14(9-11-16)19-17(22)20(13-5-12-18)15-6-3-2-4-7-15/h8-11,15H,2-7,13H2,1H3,(H,19,22).
What are the key properties of 1-(2-cyanoethyl)-1-cyclohexyl-3-(4-methoxyphenyl)thiourea?
1-(2-cyanoethyl)-1-cyclohexyl-3-(4-methoxyphenyl)thiourea has a molecular weight of 317.46 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-1-cyclohexyl-3-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 2807290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).