1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[(4-nitrobenzoyl)amino]thiourea

C16H22N4O3S — CID 11946097

IUPAC1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[(4-nitrobenzoyl)amino]thiourea
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=S)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H22N4O3S/c1-10-4-3-5-14(11(10)2)17-16(24)19-18-15(21)12-6-8-13(9-7-12)20(22)23/h6-11,14H,3-5H2,1-2H3,(H,18,21)(H2,17,19,24)/t10-,11-,14+/m1/s1
InChIKeyZLSVACGQOQXNEJ-GYSYKLTISA-N
MW350.44 g/mol
LogP2.53
Rot. Bonds3

About 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[(4-nitrobenzoyl)amino]thiourea

1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[(4-nitrobenzoyl)amino]thiourea (PubChem CID 11946097) has the molecular formula C16H22N4O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[(4-nitrobenzoyl)amino]thiourea.

Molecular Properties

Compound Name1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[(4-nitrobenzoyl)amino]thiourea
PubChem CID11946097
Molecular FormulaC16H22N4O3S
Molecular Weight350.44 g/mol
Exact Mass350.14
IUPAC Name1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[(4-nitrobenzoyl)amino]thiourea
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=S)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H22N4O3S/c1-10-4-3-5-14(11(10)2)17-16(24)19-18-15(21)12-6-8-13(9-7-12)20(22)23/h6-11,14H,3-5H2,1-2H3,(H,18,21)(H2,17,19,24)/t10-,11-,14+/m1/s1
InChIKeyZLSVACGQOQXNEJ-GYSYKLTISA-N
XLogP2.53
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dimethylcyclohexyl)-4-nitrobenzamide
CID 3684866
methyl 4-[[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]carbamoyl]benzoate
CID 11946360
1-[(4-chlorobenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11946080
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[(4-propan-2-ylbenzoyl)amino]thiourea
CID 11946189
1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-propan-2-ylbenzoyl)amino]thiourea
CID 11946188
1-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11943679
1-(2-chloro-5-nitrophenyl)-3-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]thiourea
CID 11933374
1-[(3,4-dimethoxybenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11946300
1-[(6-chloropyridine-3-carbonyl)amino]-3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11946208
1-[(3,4-dimethoxybenzoyl)amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946299
N-(2,3-dimethylcyclohexyl)-2-(4-nitrophenyl)acetamide
CID 51165974
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]thiourea
CID 11927440

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[(4-nitrobenzoyl)amino]thiourea?
The IUPAC name of 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[(4-nitrobenzoyl)amino]thiourea (CID 11946097) is 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[(4-nitrobenzoyl)amino]thiourea.
What is the SMILES notation for 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[(4-nitrobenzoyl)amino]thiourea?
The canonical SMILES for 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[(4-nitrobenzoyl)amino]thiourea is C[C@@H]1[C@H](C)CCC[C@@H]1NC(=S)NNC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[(4-nitrobenzoyl)amino]thiourea?
The InChIKey is ZLSVACGQOQXNEJ-GYSYKLTISA-N. The full InChI is InChI=1S/C16H22N4O3S/c1-10-4-3-5-14(11(10)2)17-16(24)19-18-15(21)12-6-8-13(9-7-12)20(22)23/h6-11,14H,3-5H2,1-2H3,(H,18,21)(H2,17,19,24)/t10-,11-,14+/m1/s1.
What are the key properties of 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[(4-nitrobenzoyl)amino]thiourea?
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[(4-nitrobenzoyl)amino]thiourea has a molecular weight of 350.44 g/mol, XLogP of 2.53, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[(4-nitrobenzoyl)amino]thiourea is sourced from PubChem (CID 11946097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).