1-[(2-bromo-5-chlorobenzoyl)amino]-3-methylthiourea

C9H9BrClN3OS — CID 165411080

IUPAC1-[(2-bromo-5-chlorobenzoyl)amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)c1cc(Cl)ccc1Br
InChIInChI=1S/C9H9BrClN3OS/c1-12-9(16)14-13-8(15)6-4-5(11)2-3-7(6)10/h2-4H,1H3,(H,13,15)(H2,12,14,16)
InChIKeyLIWKXSPSEIYJJO-UHFFFAOYSA-N
MW322.62 g/mol
LogP1.84
Rot. Bonds1

About 1-[(2-bromo-5-chlorobenzoyl)amino]-3-methylthiourea

1-[(2-bromo-5-chlorobenzoyl)amino]-3-methylthiourea (PubChem CID 165411080) has the molecular formula C9H9BrClN3OS and a molecular weight of 322.62 g/mol. Its IUPAC name is 1-[(2-bromo-5-chlorobenzoyl)amino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(2-bromo-5-chlorobenzoyl)amino]-3-methylthiourea
PubChem CID165411080
Molecular FormulaC9H9BrClN3OS
Molecular Weight322.62 g/mol
Exact Mass320.93
IUPAC Name1-[(2-bromo-5-chlorobenzoyl)amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)c1cc(Cl)ccc1Br
InChIInChI=1S/C9H9BrClN3OS/c1-12-9(16)14-13-8(15)6-4-5(11)2-3-7(6)10/h2-4H,1H3,(H,13,15)(H2,12,14,16)
InChIKeyLIWKXSPSEIYJJO-UHFFFAOYSA-N
XLogP1.84
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.62
LogP ≤ 51.84
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-bromo-5-fluorobenzoyl)amino]-3-methylthiourea
CID 167421120
2-bromo-5-chloro-N-ethylbenzamide
CID 18630175
2-bromo-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]benzamide
CID 4636694
N'-(2-bromobenzoyl)-2,5-dichlorobenzohydrazide
CID 7536155
5-chloro-2-(methylcarbamothioylamino)benzoic acid
CID 91687135
2-bromo-N-but-3-en-2-yl-5-chlorobenzamide
CID 103750071
2-bromo-5-chloro-N-(2,2,3,3-tetramethylcyclopropyl)benzamide
CID 114027695
2-bromo-N-(2-bromo-4,6-dimethylphenyl)-5-chlorobenzamide
CID 103819127
1-(2-bromo-5-chlorophenyl)pentan-1-one
CID 83988325
2-bromo-N-(4-bromo-3-methylphenyl)-5-chlorobenzamide
CID 113221431
1-methyl-3-[(2-methylbenzoyl)amino]thiourea
CID 2731335
2-bromo-5-chloro-N-[(1-methylcyclopentyl)methyl]benzamide
CID 86901481

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-5-chlorobenzoyl)amino]-3-methylthiourea?
The IUPAC name of 1-[(2-bromo-5-chlorobenzoyl)amino]-3-methylthiourea (CID 165411080) is 1-[(2-bromo-5-chlorobenzoyl)amino]-3-methylthiourea.
What is the SMILES notation for 1-[(2-bromo-5-chlorobenzoyl)amino]-3-methylthiourea?
The canonical SMILES for 1-[(2-bromo-5-chlorobenzoyl)amino]-3-methylthiourea is CNC(=S)NNC(=O)c1cc(Cl)ccc1Br.
What is the InChIKey of 1-[(2-bromo-5-chlorobenzoyl)amino]-3-methylthiourea?
The InChIKey is LIWKXSPSEIYJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClN3OS/c1-12-9(16)14-13-8(15)6-4-5(11)2-3-7(6)10/h2-4H,1H3,(H,13,15)(H2,12,14,16).
What are the key properties of 1-[(2-bromo-5-chlorobenzoyl)amino]-3-methylthiourea?
1-[(2-bromo-5-chlorobenzoyl)amino]-3-methylthiourea has a molecular weight of 322.62 g/mol, XLogP of 1.84, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-5-chlorobenzoyl)amino]-3-methylthiourea is sourced from PubChem (CID 165411080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).