1-[(5-bromo-2-chlorobenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea

C16H21BrClN3OS — CID 11946281

IUPAC1-[(5-bromo-2-chlorobenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=S)NNC(=O)c1cc(Br)ccc1Cl
InChIInChI=1S/C16H21BrClN3OS/c1-9-4-3-5-14(10(9)2)19-16(23)21-20-15(22)12-8-11(17)6-7-13(12)18/h6-10,14H,3-5H2,1-2H3,(H,20,22)(H2,19,21,23)/t9-,10+,14+/m0/s1
InChIKeyYXCLCOGXXKYDBA-IMSIIYSGSA-N
MW418.79 g/mol
LogP4.04
Rot. Bonds2

About 1-[(5-bromo-2-chlorobenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea

1-[(5-bromo-2-chlorobenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea (PubChem CID 11946281) has the molecular formula C16H21BrClN3OS and a molecular weight of 418.79 g/mol. Its IUPAC name is 1-[(5-bromo-2-chlorobenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-[(5-bromo-2-chlorobenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
PubChem CID11946281
Molecular FormulaC16H21BrClN3OS
Molecular Weight418.79 g/mol
Exact Mass417.03
IUPAC Name1-[(5-bromo-2-chlorobenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=S)NNC(=O)c1cc(Br)ccc1Cl
InChIInChI=1S/C16H21BrClN3OS/c1-9-4-3-5-14(10(9)2)19-16(23)21-20-15(22)12-8-11(17)6-7-13(12)18/h6-10,14H,3-5H2,1-2H3,(H,20,22)(H2,19,21,23)/t9-,10+,14+/m0/s1
InChIKeyYXCLCOGXXKYDBA-IMSIIYSGSA-N
XLogP4.04
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.79
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-[(5-chloro-2-fluorobenzoyl)amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11936447
1-[(4-chlorobenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11946080
1-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946229
1-[(5-chlorothiophene-2-carbonyl)amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946164
2,5-dichloro-N-(2,3-dimethylcyclohexyl)benzamide
CID 43007916
1-[(2-chlorobenzoyl)amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8657236
1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-oxochromene-3-carbonyl)amino]thiourea
CID 11946375
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-[(6-chloropyridine-3-carbonyl)amino]-3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11946208
methyl 4-[[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]carbamoyl]benzoate
CID 11946360
1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[(2-methylquinoline-4-carbonyl)amino]thiourea
CID 11946049

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-chlorobenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea?
The IUPAC name of 1-[(5-bromo-2-chlorobenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea (CID 11946281) is 1-[(5-bromo-2-chlorobenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea.
What is the SMILES notation for 1-[(5-bromo-2-chlorobenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea?
The canonical SMILES for 1-[(5-bromo-2-chlorobenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea is C[C@@H]1[C@@H](C)CCC[C@H]1NC(=S)NNC(=O)c1cc(Br)ccc1Cl.
What is the InChIKey of 1-[(5-bromo-2-chlorobenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea?
The InChIKey is YXCLCOGXXKYDBA-IMSIIYSGSA-N. The full InChI is InChI=1S/C16H21BrClN3OS/c1-9-4-3-5-14(10(9)2)19-16(23)21-20-15(22)12-8-11(17)6-7-13(12)18/h6-10,14H,3-5H2,1-2H3,(H,20,22)(H2,19,21,23)/t9-,10+,14+/m0/s1.
What are the key properties of 1-[(5-bromo-2-chlorobenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea?
1-[(5-bromo-2-chlorobenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea has a molecular weight of 418.79 g/mol, XLogP of 4.04, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-chlorobenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea is sourced from PubChem (CID 11946281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).