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

C16H16BrN3OS — CID 1494438

IUPAC1-[(2-bromobenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea
SMILESCc1cccc(NC(=S)NNC(=O)c2ccccc2Br)c1C
InChIInChI=1S/C16H16BrN3OS/c1-10-6-5-9-14(11(10)2)18-16(22)20-19-15(21)12-7-3-4-8-13(12)17/h3-9H,1-2H3,(H,19,21)(H2,18,20,22)
InChIKeyWPAWROHNYMLREE-UHFFFAOYSA-N
MW378.30 g/mol
LogP3.70
Rot. Bonds2

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

1-[(2-bromobenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea (PubChem CID 1494438) has the molecular formula C16H16BrN3OS and a molecular weight of 378.30 g/mol. Its IUPAC name is 1-[(2-bromobenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[(2-bromobenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea
PubChem CID1494438
Molecular FormulaC16H16BrN3OS
Molecular Weight378.30 g/mol
Exact Mass377.02
IUPAC Name1-[(2-bromobenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea
SMILESCc1cccc(NC(=S)NNC(=O)c2ccccc2Br)c1C
InChIInChI=1S/C16H16BrN3OS/c1-10-6-5-9-14(11(10)2)18-16(22)20-19-15(21)12-7-3-4-8-13(12)17/h3-9H,1-2H3,(H,19,21)(H2,18,20,22)
InChIKeyWPAWROHNYMLREE-UHFFFAOYSA-N
XLogP3.70
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.30
LogP ≤ 53.70
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-[(2-chlorobenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea
CID 4873618
1-(2,3-dimethylphenyl)-3-[(2-methoxybenzoyl)amino]thiourea
CID 7923403
1-[(2-bromobenzoyl)amino]-3-(2,4-dimethylphenyl)thiourea
CID 3280460
1-[(4-chlorobenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea
CID 4873617
1-(2,3-dimethylphenyl)-3-[(2,3,4-trimethoxybenzoyl)amino]thiourea
CID 7923424
2-bromo-N-(2-fluoro-3-methylphenyl)benzamide
CID 113351864
2-bromo-N-(2,3-dimethylphenyl)-3-methylbenzamide
CID 103852657
tert-butyl N-[(2,3-dimethylphenyl)carbamothioylamino]carbamate
CID 8017305
1-[(2,4-dimethylbenzoyl)amino]-3-(2-methylphenyl)thiourea
CID 8616409
1-(2,3-dimethylphenyl)-3-[(2-phenoxyacetyl)amino]thiourea
CID 40632106
2-[(2,3-dimethylphenyl)carbamoylamino]benzamide
CID 127573496
1-(2,3-dimethylphenyl)-3-(ethylcarbamothioylamino)thiourea
CID 7941891

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromobenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea?
The IUPAC name of 1-[(2-bromobenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea (CID 1494438) is 1-[(2-bromobenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[(2-bromobenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea?
The canonical SMILES for 1-[(2-bromobenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea is Cc1cccc(NC(=S)NNC(=O)c2ccccc2Br)c1C.
What is the InChIKey of 1-[(2-bromobenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea?
The InChIKey is WPAWROHNYMLREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3OS/c1-10-6-5-9-14(11(10)2)18-16(22)20-19-15(21)12-7-3-4-8-13(12)17/h3-9H,1-2H3,(H,19,21)(H2,18,20,22).
What are the key properties of 1-[(2-bromobenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea?
1-[(2-bromobenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea has a molecular weight of 378.30 g/mol, XLogP of 3.70, 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-(2,3-dimethylphenyl)thiourea is sourced from PubChem (CID 1494438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).