1-[(1S,2S)-2-methylcyclohexyl]-3-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiourea

C19H28N4O3S2 — CID 8747962

IUPAC1-[(1S,2S)-2-methylcyclohexyl]-3-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiourea
SMILESC[C@H]1CCCC[C@@H]1NC(=S)NNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C19H28N4O3S2/c1-14-6-2-3-7-17(14)20-19(27)22-21-18(24)15-8-10-16(11-9-15)28(25,26)23-12-4-5-13-23/h8-11,14,17H,2-7,12-13H2,1H3,(H,21,24)(H2,20,22,27)/t14-,17-/m0/s1
InChIKeyVOMVKRWFTHBXLR-YOEHRIQHSA-N
MW424.59 g/mol
LogP2.16
Rot. Bonds4

About 1-[(1S,2S)-2-methylcyclohexyl]-3-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiourea

1-[(1S,2S)-2-methylcyclohexyl]-3-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiourea (PubChem CID 8747962) has the molecular formula C19H28N4O3S2 and a molecular weight of 424.59 g/mol. Its IUPAC name is 1-[(1S,2S)-2-methylcyclohexyl]-3-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiourea.

Molecular Properties

Compound Name1-[(1S,2S)-2-methylcyclohexyl]-3-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiourea
PubChem CID8747962
Molecular FormulaC19H28N4O3S2
Molecular Weight424.59 g/mol
Exact Mass424.16
IUPAC Name1-[(1S,2S)-2-methylcyclohexyl]-3-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiourea
SMILESC[C@H]1CCCC[C@@H]1NC(=S)NNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C19H28N4O3S2/c1-14-6-2-3-7-17(14)20-19(27)22-21-18(24)15-8-10-16(11-9-15)28(25,26)23-12-4-5-13-23/h8-11,14,17H,2-7,12-13H2,1H3,(H,21,24)(H2,20,22,27)/t14-,17-/m0/s1
InChIKeyVOMVKRWFTHBXLR-YOEHRIQHSA-N
XLogP2.16
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R,2R)-2-methylcyclohexyl]-3-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiourea
CID 8668828
N-[(1S,2R)-2-methylcyclohexyl]-4-piperidin-1-ylsulfonylbenzamide
CID 9463751
1-(2-methylcyclohexyl)-3-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]thiourea
CID 55350376
1-[(1S,2R)-2-methylcyclohexyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 8624511
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 8664594
[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 98605199
1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8659898
1-[(1S,2R)-2-methylcyclohexyl]-3-[(4-propan-2-yloxybenzoyl)amino]thiourea
CID 8742262
1-[(2-chlorobenzoyl)amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8657236
N-[(1R,2R)-2-methylcyclohexyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 40563886
(3R)-1-(4-fluorophenyl)sulfonyl-N-[(1R,2S)-2-methylcyclohexyl]piperidine-3-carboxamide
CID 9273373
1-[(3,4-dimethoxybenzoyl)amino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 8625077

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-methylcyclohexyl]-3-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiourea?
The IUPAC name of 1-[(1S,2S)-2-methylcyclohexyl]-3-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiourea (CID 8747962) is 1-[(1S,2S)-2-methylcyclohexyl]-3-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiourea.
What is the SMILES notation for 1-[(1S,2S)-2-methylcyclohexyl]-3-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiourea?
The canonical SMILES for 1-[(1S,2S)-2-methylcyclohexyl]-3-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiourea is C[C@H]1CCCC[C@@H]1NC(=S)NNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of 1-[(1S,2S)-2-methylcyclohexyl]-3-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiourea?
The InChIKey is VOMVKRWFTHBXLR-YOEHRIQHSA-N. The full InChI is InChI=1S/C19H28N4O3S2/c1-14-6-2-3-7-17(14)20-19(27)22-21-18(24)15-8-10-16(11-9-15)28(25,26)23-12-4-5-13-23/h8-11,14,17H,2-7,12-13H2,1H3,(H,21,24)(H2,20,22,27)/t14-,17-/m0/s1.
What are the key properties of 1-[(1S,2S)-2-methylcyclohexyl]-3-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiourea?
1-[(1S,2S)-2-methylcyclohexyl]-3-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiourea has a molecular weight of 424.59 g/mol, XLogP of 2.16, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-methylcyclohexyl]-3-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiourea is sourced from PubChem (CID 8747962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).