1-[(6-chloropyridine-3-carbonyl)amino]-3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]thiourea

C15H21ClN4OS — CID 11946208

IUPAC1-[(6-chloropyridine-3-carbonyl)amino]-3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]thiourea
SMILESC[C@H]1[C@@H](NC(=S)NNC(=O)c2ccc(Cl)nc2)CCC[C@@H]1C
InChIInChI=1S/C15H21ClN4OS/c1-9-4-3-5-12(10(9)2)18-15(22)20-19-14(21)11-6-7-13(16)17-8-11/h6-10,12H,3-5H2,1-2H3,(H,19,21)(H2,18,20,22)/t9-,10+,12-/m0/s1
InChIKeyCISOGODHZKOZLG-UMNHJUIQSA-N
MW340.88 g/mol
LogP2.67
Rot. Bonds2

About 1-[(6-chloropyridine-3-carbonyl)amino]-3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]thiourea

1-[(6-chloropyridine-3-carbonyl)amino]-3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]thiourea (PubChem CID 11946208) has the molecular formula C15H21ClN4OS and a molecular weight of 340.88 g/mol. Its IUPAC name is 1-[(6-chloropyridine-3-carbonyl)amino]-3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-[(6-chloropyridine-3-carbonyl)amino]-3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]thiourea
PubChem CID11946208
Molecular FormulaC15H21ClN4OS
Molecular Weight340.88 g/mol
Exact Mass340.11
IUPAC Name1-[(6-chloropyridine-3-carbonyl)amino]-3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]thiourea
SMILESC[C@H]1[C@@H](NC(=S)NNC(=O)c2ccc(Cl)nc2)CCC[C@@H]1C
InChIInChI=1S/C15H21ClN4OS/c1-9-4-3-5-12(10(9)2)18-15(22)20-19-14(21)11-6-7-13(16)17-8-11/h6-10,12H,3-5H2,1-2H3,(H,19,21)(H2,18,20,22)/t9-,10+,12-/m0/s1
InChIKeyCISOGODHZKOZLG-UMNHJUIQSA-N
XLogP2.67
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.88
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[(6-chloropyridine-3-carbonyl)amino]-3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]thiourea 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

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
methyl 4-[[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]carbamoyl]benzoate
CID 11946360
1-[(3,4-dimethoxybenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11946300
1-[(3,4-dimethoxybenzoyl)amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946299
1-[(5-chlorothiophene-2-carbonyl)amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946164
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[(4-nitrobenzoyl)amino]thiourea
CID 11946097
1-[(5-chloro-2-fluorobenzoyl)amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11936447
1-[(5-bromo-2-chlorobenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11946281
6-bromo-N-(2,3-dimethylcyclohexyl)pyridine-3-carboxamide
CID 66463063
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-[(6-chloropyridine-3-carbonyl)amino]-3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]thiourea?
The IUPAC name of 1-[(6-chloropyridine-3-carbonyl)amino]-3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]thiourea (CID 11946208) is 1-[(6-chloropyridine-3-carbonyl)amino]-3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]thiourea.
What is the SMILES notation for 1-[(6-chloropyridine-3-carbonyl)amino]-3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]thiourea?
The canonical SMILES for 1-[(6-chloropyridine-3-carbonyl)amino]-3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]thiourea is C[C@H]1[C@@H](NC(=S)NNC(=O)c2ccc(Cl)nc2)CCC[C@@H]1C.
What is the InChIKey of 1-[(6-chloropyridine-3-carbonyl)amino]-3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]thiourea?
The InChIKey is CISOGODHZKOZLG-UMNHJUIQSA-N. The full InChI is InChI=1S/C15H21ClN4OS/c1-9-4-3-5-12(10(9)2)18-15(22)20-19-14(21)11-6-7-13(16)17-8-11/h6-10,12H,3-5H2,1-2H3,(H,19,21)(H2,18,20,22)/t9-,10+,12-/m0/s1.
What are the key properties of 1-[(6-chloropyridine-3-carbonyl)amino]-3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]thiourea?
1-[(6-chloropyridine-3-carbonyl)amino]-3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]thiourea has a molecular weight of 340.88 g/mol, XLogP of 2.67, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloropyridine-3-carbonyl)amino]-3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]thiourea is sourced from PubChem (CID 11946208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).