1-[(1S,2R)-2-methylcyclohexyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea

C18H27N3O2S2 — CID 8624511

IUPAC1-[(1S,2R)-2-methylcyclohexyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
SMILESC[C@@H]1CCCC[C@@H]1NC(=S)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C18H27N3O2S2/c1-14-6-2-3-7-17(14)20-18(24)19-15-8-10-16(11-9-15)25(22,23)21-12-4-5-13-21/h8-11,14,17H,2-7,12-13H2,1H3,(H2,19,20,24)/t14-,17+/m1/s1
InChIKeyIAZLNELFQQNQOG-PBHICJAKSA-N
MW381.57 g/mol
LogP3.34
Rot. Bonds4

About 1-[(1S,2R)-2-methylcyclohexyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea

1-[(1S,2R)-2-methylcyclohexyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea (PubChem CID 8624511) has the molecular formula C18H27N3O2S2 and a molecular weight of 381.57 g/mol. Its IUPAC name is 1-[(1S,2R)-2-methylcyclohexyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea.

Molecular Properties

Compound Name1-[(1S,2R)-2-methylcyclohexyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
PubChem CID8624511
Molecular FormulaC18H27N3O2S2
Molecular Weight381.57 g/mol
Exact Mass381.15
IUPAC Name1-[(1S,2R)-2-methylcyclohexyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
SMILESC[C@@H]1CCCC[C@@H]1NC(=S)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C18H27N3O2S2/c1-14-6-2-3-7-17(14)20-18(24)19-15-8-10-16(11-9-15)25(22,23)21-12-4-5-13-21/h8-11,14,17H,2-7,12-13H2,1H3,(H2,19,20,24)/t14-,17+/m1/s1
InChIKeyIAZLNELFQQNQOG-PBHICJAKSA-N
XLogP3.34
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.57
LogP ≤ 53.34
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-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8659898
1-[(1S,2S)-2-methylcyclohexyl]-3-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiourea
CID 8747962
N-[(1S,2R)-2-methylcyclohexyl]-4-piperidin-1-ylsulfonylbenzamide
CID 9463751
N-(4-piperidin-1-ylsulfonylphenyl)cyclohexanecarboxamide
CID 1013273
(2R,6S)-2,6-dimethyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide
CID 27520920
1-[(1R,2R)-2-methylcyclohexyl]-3-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiourea
CID 8668828
N-[(1R,2R)-2-methylcyclohexyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 40563886
1-cyclohexyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 2210495
1-cyclopentyl-3-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]thiourea
CID 27521970
1-(4-tert-butylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
CID 2732072
(3R)-1-(4-fluorophenyl)sulfonyl-N-[(1R,2S)-2-methylcyclohexyl]piperidine-3-carboxamide
CID 9273373
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 8664594

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R)-2-methylcyclohexyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea?
The IUPAC name of 1-[(1S,2R)-2-methylcyclohexyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea (CID 8624511) is 1-[(1S,2R)-2-methylcyclohexyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea.
What is the SMILES notation for 1-[(1S,2R)-2-methylcyclohexyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea?
The canonical SMILES for 1-[(1S,2R)-2-methylcyclohexyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea is C[C@@H]1CCCC[C@@H]1NC(=S)Nc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of 1-[(1S,2R)-2-methylcyclohexyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea?
The InChIKey is IAZLNELFQQNQOG-PBHICJAKSA-N. The full InChI is InChI=1S/C18H27N3O2S2/c1-14-6-2-3-7-17(14)20-18(24)19-15-8-10-16(11-9-15)25(22,23)21-12-4-5-13-21/h8-11,14,17H,2-7,12-13H2,1H3,(H2,19,20,24)/t14-,17+/m1/s1.
What are the key properties of 1-[(1S,2R)-2-methylcyclohexyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea?
1-[(1S,2R)-2-methylcyclohexyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea has a molecular weight of 381.57 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R)-2-methylcyclohexyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea is sourced from PubChem (CID 8624511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).