1-cyclohexyl-1-(1H-indol-3-ylmethyl)-3-(2-methoxyphenyl)thiourea

C23H27N3OS — CID 53206710

IUPAC1-cyclohexyl-1-(1H-indol-3-ylmethyl)-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)N(Cc1c[nH]c2ccccc12)C1CCCCC1
InChIInChI=1S/C23H27N3OS/c1-27-22-14-8-7-13-21(22)25-23(28)26(18-9-3-2-4-10-18)16-17-15-24-20-12-6-5-11-19(17)20/h5-8,11-15,18,24H,2-4,9-10,16H2,1H3,(H,25,28)
InChIKeyPJKXCQWHRWLRJL-UHFFFAOYSA-N
MW393.56 g/mol
LogP5.71
Rot. Bonds5

About 1-cyclohexyl-1-(1H-indol-3-ylmethyl)-3-(2-methoxyphenyl)thiourea

1-cyclohexyl-1-(1H-indol-3-ylmethyl)-3-(2-methoxyphenyl)thiourea (PubChem CID 53206710) has the molecular formula C23H27N3OS and a molecular weight of 393.56 g/mol. Its IUPAC name is 1-cyclohexyl-1-(1H-indol-3-ylmethyl)-3-(2-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-cyclohexyl-1-(1H-indol-3-ylmethyl)-3-(2-methoxyphenyl)thiourea
PubChem CID53206710
Molecular FormulaC23H27N3OS
Molecular Weight393.56 g/mol
Exact Mass393.19
IUPAC Name1-cyclohexyl-1-(1H-indol-3-ylmethyl)-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)N(Cc1c[nH]c2ccccc12)C1CCCCC1
InChIInChI=1S/C23H27N3OS/c1-27-22-14-8-7-13-21(22)25-23(28)26(18-9-3-2-4-10-18)16-17-15-24-20-12-6-5-11-19(17)20/h5-8,11-15,18,24H,2-4,9-10,16H2,1H3,(H,25,28)
InChIKeyPJKXCQWHRWLRJL-UHFFFAOYSA-N
XLogP5.71
TPSA40.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.56
LogP ≤ 55.71
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

3-(2-chloro-4-methylphenyl)-1-cyclohexyl-1-(1H-indol-3-ylmethyl)thiourea
CID 53206744
1-cyclopentyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)thiourea
CID 1137649
methyl 2-[[cyclopentyl-[(2,3,4-trimethoxyphenyl)methyl]carbamothioyl]amino]benzoate
CID 3540445
1-cyclohexyl-3-(2-ethoxyphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea
CID 53206863
1-cyclopentyl-3-phenyl-1-[(2,3,4-trimethoxyphenyl)methyl]thiourea
CID 17370509
N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-2-(1H-indol-3-yl)acetamide
CID 33078129
2-[2-(1H-indol-3-yl)ethyl]-1-(2-methoxyphenyl)guanidine
CID 111024581
N-[2-(1H-indol-3-yl)ethyl]-N'-(2-methoxyphenyl)propanediamide
CID 108949616
2-[[cyclohexyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-5-methoxy-1H-pyridin-4-one
CID 91833355
3-[2-(1H-indol-3-yl)ethylamino]-N-(2-methoxyphenyl)propanamide
CID 109027558
1-(1H-indol-3-ylmethyl)-3-(4-methoxyphenyl)-1-propan-2-ylthiourea
CID 53206704
1-cyclopentyl-3-(2-ethoxyphenyl)-1-(pyridin-4-ylmethyl)thiourea
CID 4120176

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-1-(1H-indol-3-ylmethyl)-3-(2-methoxyphenyl)thiourea?
The IUPAC name of 1-cyclohexyl-1-(1H-indol-3-ylmethyl)-3-(2-methoxyphenyl)thiourea (CID 53206710) is 1-cyclohexyl-1-(1H-indol-3-ylmethyl)-3-(2-methoxyphenyl)thiourea.
What is the SMILES notation for 1-cyclohexyl-1-(1H-indol-3-ylmethyl)-3-(2-methoxyphenyl)thiourea?
The canonical SMILES for 1-cyclohexyl-1-(1H-indol-3-ylmethyl)-3-(2-methoxyphenyl)thiourea is COc1ccccc1NC(=S)N(Cc1c[nH]c2ccccc12)C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-1-(1H-indol-3-ylmethyl)-3-(2-methoxyphenyl)thiourea?
The InChIKey is PJKXCQWHRWLRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3OS/c1-27-22-14-8-7-13-21(22)25-23(28)26(18-9-3-2-4-10-18)16-17-15-24-20-12-6-5-11-19(17)20/h5-8,11-15,18,24H,2-4,9-10,16H2,1H3,(H,25,28).
What are the key properties of 1-cyclohexyl-1-(1H-indol-3-ylmethyl)-3-(2-methoxyphenyl)thiourea?
1-cyclohexyl-1-(1H-indol-3-ylmethyl)-3-(2-methoxyphenyl)thiourea has a molecular weight of 393.56 g/mol, XLogP of 5.71, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-1-(1H-indol-3-ylmethyl)-3-(2-methoxyphenyl)thiourea is sourced from PubChem (CID 53206710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).