3-bromo-N-(2-hydroxyethylcarbamothioyl)-4-methylbenzamide

C11H13BrN2O2S — CID 4927361

IUPAC3-bromo-N-(2-hydroxyethylcarbamothioyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)NCCO)cc1Br
InChIInChI=1S/C11H13BrN2O2S/c1-7-2-3-8(6-9(7)12)10(16)14-11(17)13-4-5-15/h2-3,6,15H,4-5H2,1H3,(H2,13,14,16,17)
InChIKeyHYHZCOHTBIMTEX-UHFFFAOYSA-N
MW317.21 g/mol
LogP1.35
Rot. Bonds3

About 3-bromo-N-(2-hydroxyethylcarbamothioyl)-4-methylbenzamide

3-bromo-N-(2-hydroxyethylcarbamothioyl)-4-methylbenzamide (PubChem CID 4927361) has the molecular formula C11H13BrN2O2S and a molecular weight of 317.21 g/mol. Its IUPAC name is 3-bromo-N-(2-hydroxyethylcarbamothioyl)-4-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-(2-hydroxyethylcarbamothioyl)-4-methylbenzamide
PubChem CID4927361
Molecular FormulaC11H13BrN2O2S
Molecular Weight317.21 g/mol
Exact Mass315.99
IUPAC Name3-bromo-N-(2-hydroxyethylcarbamothioyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)NCCO)cc1Br
InChIInChI=1S/C11H13BrN2O2S/c1-7-2-3-8(6-9(7)12)10(16)14-11(17)13-4-5-15/h2-3,6,15H,4-5H2,1H3,(H2,13,14,16,17)
InChIKeyHYHZCOHTBIMTEX-UHFFFAOYSA-N
XLogP1.35
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.21
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-[(2,4-dichlorophenyl)methylcarbamothioyl]-4-methylbenzamide
CID 46762717
3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-methylbenzamide
CID 17197099
3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-methylbenzamide
CID 54784442
3-bromo-4-methoxy-N-(propylcarbamothioyl)benzamide
CID 4925860
3-bromo-N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-4-methylbenzamide
CID 3341944
3-bromo-N-[[4-(butylcarbamoyl)phenyl]carbamothioyl]-4-methylbenzamide
CID 17195350
3-bromo-N-(5-hydroxypentyl)-4-methylbenzamide
CID 107317891
3-bromo-N-(3-hydroxypropylcarbamothioyl)-4-(2-methylpropoxy)benzamide
CID 17352338
N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-3-bromo-4-methylbenzamide
CID 4510996
3-bromo-4-methoxy-N-(3-methoxypropylcarbamothioyl)benzamide
CID 17140182
3-bromo-N-[2-(2-hydroxyethoxy)ethyl]-4-methylbenzamide
CID 81471797
3-bromo-N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-methylbenzamide
CID 4506273

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-hydroxyethylcarbamothioyl)-4-methylbenzamide?
The IUPAC name of 3-bromo-N-(2-hydroxyethylcarbamothioyl)-4-methylbenzamide (CID 4927361) is 3-bromo-N-(2-hydroxyethylcarbamothioyl)-4-methylbenzamide.
What is the SMILES notation for 3-bromo-N-(2-hydroxyethylcarbamothioyl)-4-methylbenzamide?
The canonical SMILES for 3-bromo-N-(2-hydroxyethylcarbamothioyl)-4-methylbenzamide is Cc1ccc(C(=O)NC(=S)NCCO)cc1Br.
What is the InChIKey of 3-bromo-N-(2-hydroxyethylcarbamothioyl)-4-methylbenzamide?
The InChIKey is HYHZCOHTBIMTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O2S/c1-7-2-3-8(6-9(7)12)10(16)14-11(17)13-4-5-15/h2-3,6,15H,4-5H2,1H3,(H2,13,14,16,17).
What are the key properties of 3-bromo-N-(2-hydroxyethylcarbamothioyl)-4-methylbenzamide?
3-bromo-N-(2-hydroxyethylcarbamothioyl)-4-methylbenzamide has a molecular weight of 317.21 g/mol, XLogP of 1.35, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-hydroxyethylcarbamothioyl)-4-methylbenzamide is sourced from PubChem (CID 4927361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).