1-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-1-sulfanylurea

C26H34N4OS — CID 87738701

IUPAC1-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-1-sulfanylurea
SMILESCN(C)C1(c2ccccc2)CCC(CN(S)C(=O)NCCc2c[nH]c3ccccc23)CC1
InChIInChI=1S/C26H34N4OS/c1-29(2)26(22-8-4-3-5-9-22)15-12-20(13-16-26)19-30(32)25(31)27-17-14-21-18-28-24-11-7-6-10-23(21)24/h3-11,18,20,28,32H,12-17,19H2,1-2H3,(H,27,31)
InChIKeyLQSNQVSCWAIFJH-UHFFFAOYSA-N
MW450.65 g/mol
LogP5.21
Rot. Bonds7

About 1-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-1-sulfanylurea

1-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-1-sulfanylurea (PubChem CID 87738701) has the molecular formula C26H34N4OS and a molecular weight of 450.65 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-1-sulfanylurea.

Molecular Properties

Compound Name1-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-1-sulfanylurea
PubChem CID87738701
Molecular FormulaC26H34N4OS
Molecular Weight450.65 g/mol
Exact Mass450.25
IUPAC Name1-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-1-sulfanylurea
SMILESCN(C)C1(c2ccccc2)CCC(CN(S)C(=O)NCCc2c[nH]c3ccccc23)CC1
InChIInChI=1S/C26H34N4OS/c1-29(2)26(22-8-4-3-5-9-22)15-12-20(13-16-26)19-30(32)25(31)27-17-14-21-18-28-24-11-7-6-10-23(21)24/h3-11,18,20,28,32H,12-17,19H2,1-2H3,(H,27,31)
InChIKeyLQSNQVSCWAIFJH-UHFFFAOYSA-N
XLogP5.21
TPSA51.37 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.65
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-1-sulfanylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-[4-(dimethylamino)-4-phenylcyclohexyl]acetyl]amino]-4-(1H-indol-3-yl)butanoic acid
CID 90969466
2-[[4-(dimethylamino)-4-phenylcyclohexyl]amino]-3-(1H-indol-3-yl)propanamide;dihydrochloride
CID 68785177
2-[4-(dimethylamino)-4-phenylcyclohexylidene]-6-(1H-indol-3-yl)hexanamide
CID 69335635
1-N'-[2-(dimethylamino)ethyl]-1-N-[2-(1H-indol-3-yl)ethyl]cyclopropane-1,1-dicarboxamide
CID 108973434
N-[2-(1H-indol-3-yl)ethyl]-2-piperidin-4-ylacetamide
CID 61258585
2-[acetyl(cyclopropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 113158350
2-N-[2-(1H-indol-3-yl)ethyl]-1-N-methyl-1-N-phenylcyclopropane-1,2-dicarboxamide
CID 109138511
4-hydroxy-N-[2-(1H-indol-3-yl)ethyl]cyclohexane-1-carboxamide
CID 112528864
1-[4-(dimethylamino)-4-phenylcyclohexyl]-3-[1-(1H-indol-3-yl)propan-2-yl]thiourea
CID 86601794
1-(2-cyclohexylethyl)-3-[2-(1H-indol-3-yl)ethyl]urea
CID 108888651
1-(4-fluorophenyl)-N-[2-(1H-indol-3-yl)ethyl]cyclobutane-1-carboxamide
CID 110438229
2-[4-(dimethylamino)-4-pyridin-2-ylcyclohexylidene]-N-[2-(1H-indol-3-yl)ethyl]acetamide;hydrochloride
CID 11604570

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-1-sulfanylurea?
The IUPAC name of 1-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-1-sulfanylurea (CID 87738701) is 1-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-1-sulfanylurea.
What is the SMILES notation for 1-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-1-sulfanylurea?
The canonical SMILES for 1-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-1-sulfanylurea is CN(C)C1(c2ccccc2)CCC(CN(S)C(=O)NCCc2c[nH]c3ccccc23)CC1.
What is the InChIKey of 1-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-1-sulfanylurea?
The InChIKey is LQSNQVSCWAIFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4OS/c1-29(2)26(22-8-4-3-5-9-22)15-12-20(13-16-26)19-30(32)25(31)27-17-14-21-18-28-24-11-7-6-10-23(21)24/h3-11,18,20,28,32H,12-17,19H2,1-2H3,(H,27,31).
What are the key properties of 1-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-1-sulfanylurea?
1-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-1-sulfanylurea has a molecular weight of 450.65 g/mol, XLogP of 5.21, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-1-sulfanylurea is sourced from PubChem (CID 87738701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).