1-[(2-bromobenzoyl)amino]-3-(2,4-dimethylphenyl)thiourea

C16H16BrN3OS — CID 3280460

IUPAC1-[(2-bromobenzoyl)amino]-3-(2,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)NNC(=O)c2ccccc2Br)c(C)c1
InChIInChI=1S/C16H16BrN3OS/c1-10-7-8-14(11(2)9-10)18-16(22)20-19-15(21)12-5-3-4-6-13(12)17/h3-9H,1-2H3,(H,19,21)(H2,18,20,22)
InChIKeyDIGCVFCUCZDRPA-UHFFFAOYSA-N
MW378.30 g/mol
LogP3.70
Rot. Bonds2

About 1-[(2-bromobenzoyl)amino]-3-(2,4-dimethylphenyl)thiourea

1-[(2-bromobenzoyl)amino]-3-(2,4-dimethylphenyl)thiourea (PubChem CID 3280460) has the molecular formula C16H16BrN3OS and a molecular weight of 378.30 g/mol. Its IUPAC name is 1-[(2-bromobenzoyl)amino]-3-(2,4-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[(2-bromobenzoyl)amino]-3-(2,4-dimethylphenyl)thiourea
PubChem CID3280460
Molecular FormulaC16H16BrN3OS
Molecular Weight378.30 g/mol
Exact Mass377.02
IUPAC Name1-[(2-bromobenzoyl)amino]-3-(2,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)NNC(=O)c2ccccc2Br)c(C)c1
InChIInChI=1S/C16H16BrN3OS/c1-10-7-8-14(11(2)9-10)18-16(22)20-19-15(21)12-5-3-4-6-13(12)17/h3-9H,1-2H3,(H,19,21)(H2,18,20,22)
InChIKeyDIGCVFCUCZDRPA-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-bromobenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea
CID 1494438
2-bromo-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide
CID 3601688
1-[(2,4-dimethylbenzoyl)amino]-3-(2-methylphenyl)thiourea
CID 8616409
N'-(2-bromobenzoyl)-2-(2,5-dimethylbenzoyl)benzohydrazide
CID 2439814
2-bromo-N-[(2-hydroxy-3,5-dimethylphenyl)carbamothioyl]benzamide
CID 1016508
3-bromo-N-(2,4-dimethylphenyl)-2-fluorobenzamide
CID 106543986
2-bromo-N-[[4-(diethylamino)-2-methylphenyl]carbamothioyl]benzamide
CID 22777334
2-bromo-N-[(3,5-dimethylphenyl)carbamothioyl]benzamide
CID 1343938
1-(2,4-dimethylphenyl)-3-(3-phenylpropanoylamino)thiourea
CID 17371958
1-(cyclopropanecarbonylamino)-3-(2,4-dimethylphenyl)thiourea
CID 4282829
2-bromo-N-(3-methylphenyl)benzamide
CID 532187
N'-(2-bromophenyl)-N-(2,4-dimethylphenyl)propanediamide
CID 108953507

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromobenzoyl)amino]-3-(2,4-dimethylphenyl)thiourea?
The IUPAC name of 1-[(2-bromobenzoyl)amino]-3-(2,4-dimethylphenyl)thiourea (CID 3280460) is 1-[(2-bromobenzoyl)amino]-3-(2,4-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[(2-bromobenzoyl)amino]-3-(2,4-dimethylphenyl)thiourea?
The canonical SMILES for 1-[(2-bromobenzoyl)amino]-3-(2,4-dimethylphenyl)thiourea is Cc1ccc(NC(=S)NNC(=O)c2ccccc2Br)c(C)c1.
What is the InChIKey of 1-[(2-bromobenzoyl)amino]-3-(2,4-dimethylphenyl)thiourea?
The InChIKey is DIGCVFCUCZDRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3OS/c1-10-7-8-14(11(2)9-10)18-16(22)20-19-15(21)12-5-3-4-6-13(12)17/h3-9H,1-2H3,(H,19,21)(H2,18,20,22).
What are the key properties of 1-[(2-bromobenzoyl)amino]-3-(2,4-dimethylphenyl)thiourea?
1-[(2-bromobenzoyl)amino]-3-(2,4-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-(2,4-dimethylphenyl)thiourea is sourced from PubChem (CID 3280460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).