1-[(2-bromobenzoyl)amino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea

C15H20BrN3OS — CID 8657284

IUPAC1-[(2-bromobenzoyl)amino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
SMILESC[C@H]1CCCC[C@@H]1NC(=S)NNC(=O)c1ccccc1Br
InChIInChI=1S/C15H20BrN3OS/c1-10-6-2-5-9-13(10)17-15(21)19-18-14(20)11-7-3-4-8-12(11)16/h3-4,7-8,10,13H,2,5-6,9H2,1H3,(H,18,20)(H2,17,19,21)/t10-,13-/m0/s1
InChIKeyHGYJUEFMTVAHEA-GWCFXTLKSA-N
MW370.32 g/mol
LogP3.14
Rot. Bonds2

About 1-[(2-bromobenzoyl)amino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea

1-[(2-bromobenzoyl)amino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea (PubChem CID 8657284) has the molecular formula C15H20BrN3OS and a molecular weight of 370.32 g/mol. Its IUPAC name is 1-[(2-bromobenzoyl)amino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-[(2-bromobenzoyl)amino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
PubChem CID8657284
Molecular FormulaC15H20BrN3OS
Molecular Weight370.32 g/mol
Exact Mass369.05
IUPAC Name1-[(2-bromobenzoyl)amino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
SMILESC[C@H]1CCCC[C@@H]1NC(=S)NNC(=O)c1ccccc1Br
InChIInChI=1S/C15H20BrN3OS/c1-10-6-2-5-9-13(10)17-15(21)19-18-14(20)11-7-3-4-8-12(11)16/h3-4,7-8,10,13H,2,5-6,9H2,1H3,(H,18,20)(H2,17,19,21)/t10-,13-/m0/s1
InChIKeyHGYJUEFMTVAHEA-GWCFXTLKSA-N
XLogP3.14
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.32
LogP ≤ 53.14
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

2-bromo-N-[[(1S,2R)-2-methylcyclohexyl]carbamothioyl]benzamide
CID 2375689
1-[(2-hydroxybenzoyl)amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8669519
1-[(2-chlorobenzoyl)amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8657236
2-bromo-N-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]carbamothioyl]benzamide
CID 7041207
1-[(1R,2S)-2-methylcyclohexyl]-3-(pyridine-2-carbonylamino)thiourea
CID 8656598
1-[(2,5-dimethylfuran-3-carbonyl)amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 8625941
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(2-bromobenzoyl)amino]acetate
CID 8573104
1-[(5-chloro-2-methoxybenzoyl)amino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 8728826
1-[(5-chloro-2-methoxybenzoyl)amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 8728831
N-(2-bromophenyl)-2-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]acetamide
CID 8788475
1-[(2,6-dimethylquinoline-3-carbonyl)amino]-3-(2-methylcyclohexyl)thiourea
CID 55463918
1-[(5-bromo-2-chlorobenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11946281

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromobenzoyl)amino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea?
The IUPAC name of 1-[(2-bromobenzoyl)amino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea (CID 8657284) is 1-[(2-bromobenzoyl)amino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea.
What is the SMILES notation for 1-[(2-bromobenzoyl)amino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea?
The canonical SMILES for 1-[(2-bromobenzoyl)amino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea is C[C@H]1CCCC[C@@H]1NC(=S)NNC(=O)c1ccccc1Br.
What is the InChIKey of 1-[(2-bromobenzoyl)amino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea?
The InChIKey is HGYJUEFMTVAHEA-GWCFXTLKSA-N. The full InChI is InChI=1S/C15H20BrN3OS/c1-10-6-2-5-9-13(10)17-15(21)19-18-14(20)11-7-3-4-8-12(11)16/h3-4,7-8,10,13H,2,5-6,9H2,1H3,(H,18,20)(H2,17,19,21)/t10-,13-/m0/s1.
What are the key properties of 1-[(2-bromobenzoyl)amino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea?
1-[(2-bromobenzoyl)amino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea has a molecular weight of 370.32 g/mol, XLogP of 3.14, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromobenzoyl)amino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea is sourced from PubChem (CID 8657284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).