1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea

C18H27N3O3S2 — CID 8659898

IUPAC1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
SMILESC[C@H]1CCCC[C@H]1NC(=S)Nc1cc(S(=O)(=O)N2CCCC2)ccc1O
InChIInChI=1S/C18H27N3O3S2/c1-13-6-2-3-7-15(13)19-18(25)20-16-12-14(8-9-17(16)22)26(23,24)21-10-4-5-11-21/h8-9,12-13,15,22H,2-7,10-11H2,1H3,(H2,19,20,25)/t13-,15+/m0/s1
InChIKeyZGNNLMVTPRFNMA-DZGCQCFKSA-N
MW397.57 g/mol
LogP3.04
Rot. Bonds4

About 1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea

1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea (PubChem CID 8659898) has the molecular formula C18H27N3O3S2 and a molecular weight of 397.57 g/mol. Its IUPAC name is 1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
PubChem CID8659898
Molecular FormulaC18H27N3O3S2
Molecular Weight397.57 g/mol
Exact Mass397.15
IUPAC Name1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
SMILESC[C@H]1CCCC[C@H]1NC(=S)Nc1cc(S(=O)(=O)N2CCCC2)ccc1O
InChIInChI=1S/C18H27N3O3S2/c1-13-6-2-3-7-15(13)19-18(25)20-16-12-14(8-9-17(16)22)26(23,24)21-10-4-5-11-21/h8-9,12-13,15,22H,2-7,10-11H2,1H3,(H2,19,20,25)/t13-,15+/m0/s1
InChIKeyZGNNLMVTPRFNMA-DZGCQCFKSA-N
XLogP3.04
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.57
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S,2R)-2-methylcyclohexyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 8624511
1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(2-methylphenyl)thiourea
CID 42993074
1-[(1S,2S)-2-methylcyclohexyl]-3-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiourea
CID 8747962
1-[(1R,2R)-2-methylcyclohexyl]-3-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiourea
CID 8668828
1-cyclohexyl-3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)thiourea
CID 4846327
1-cyclohexyl-3-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]thiourea
CID 4836004
N-[(1S,2R)-2-methylcyclohexyl]-4-piperidin-1-ylsulfonylbenzamide
CID 9463751
N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 51186069
1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(3-methoxyphenyl)thiourea
CID 42993075
4-(azepan-1-ylsulfonyl)-N-(2-methylcyclohexyl)-2-nitroaniline
CID 16959579
N-[(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]cyclohexanecarboxamide
CID 4056583
N-[3-(2-hydroxy-5-pyrrolidin-1-ylsulfonylanilino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 55649543

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea?
The IUPAC name of 1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea (CID 8659898) is 1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea.
What is the SMILES notation for 1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea?
The canonical SMILES for 1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea is C[C@H]1CCCC[C@H]1NC(=S)Nc1cc(S(=O)(=O)N2CCCC2)ccc1O.
What is the InChIKey of 1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea?
The InChIKey is ZGNNLMVTPRFNMA-DZGCQCFKSA-N. The full InChI is InChI=1S/C18H27N3O3S2/c1-13-6-2-3-7-15(13)19-18(25)20-16-12-14(8-9-17(16)22)26(23,24)21-10-4-5-11-21/h8-9,12-13,15,22H,2-7,10-11H2,1H3,(H2,19,20,25)/t13-,15+/m0/s1.
What are the key properties of 1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea?
1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea has a molecular weight of 397.57 g/mol, XLogP of 3.04, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea is sourced from PubChem (CID 8659898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).