4-bromo-N-[2-(dimethylamino)ethylcarbamothioyl]benzamide

C12H16BrN3OS — CID 54791375

IUPAC4-bromo-N-[2-(dimethylamino)ethylcarbamothioyl]benzamide
SMILESCN(C)CCNC(=S)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H16BrN3OS/c1-16(2)8-7-14-12(18)15-11(17)9-3-5-10(13)6-4-9/h3-6H,7-8H2,1-2H3,(H2,14,15,17,18)
InChIKeyRXJHXFWTMJTKTJ-UHFFFAOYSA-N
MW330.25 g/mol
LogP1.62
Rot. Bonds4

About 4-bromo-N-[2-(dimethylamino)ethylcarbamothioyl]benzamide

4-bromo-N-[2-(dimethylamino)ethylcarbamothioyl]benzamide (PubChem CID 54791375) has the molecular formula C12H16BrN3OS and a molecular weight of 330.25 g/mol. Its IUPAC name is 4-bromo-N-[2-(dimethylamino)ethylcarbamothioyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[2-(dimethylamino)ethylcarbamothioyl]benzamide
PubChem CID54791375
Molecular FormulaC12H16BrN3OS
Molecular Weight330.25 g/mol
Exact Mass329.02
IUPAC Name4-bromo-N-[2-(dimethylamino)ethylcarbamothioyl]benzamide
SMILESCN(C)CCNC(=S)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H16BrN3OS/c1-16(2)8-7-14-12(18)15-11(17)9-3-5-10(13)6-4-9/h3-6H,7-8H2,1-2H3,(H2,14,15,17,18)
InChIKeyRXJHXFWTMJTKTJ-UHFFFAOYSA-N
XLogP1.62
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[2-(diethylamino)ethylcarbamothioyl]benzamide
CID 54791437
4-bromo-N-(prop-2-enylcarbamothioyl)benzamide
CID 54792076
N-[2-(dimethylamino)ethylcarbamothioyl]-3,4,5-trimethoxybenzamide
CID 2314305
4-carbamothioyl-N-[2-(dimethylamino)ethyl]benzamide
CID 24701967
4-bromo-N-[(dimethylamino)methyl]benzamide
CID 86084577
4-bromo-N-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]benzamide
CID 112991558
N-[2-(dimethylamino)ethyl]-4-sulfanylbenzamide
CID 107019569
N-[(4-acetamidophenyl)carbamothioyl]-4-bromobenzamide
CID 3477981
3-bromo-N-(propylcarbamothioyl)benzamide
CID 54791594
methyl 4-(propylcarbamothioylcarbamoyl)benzoate
CID 17178546
4-bromo-N-[(2,6-diethylphenyl)carbamothioyl]benzamide
CID 3004250
3-bromo-N-(2-hydroxyethylcarbamothioyl)-4-methylbenzamide
CID 4927361

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(dimethylamino)ethylcarbamothioyl]benzamide?
The IUPAC name of 4-bromo-N-[2-(dimethylamino)ethylcarbamothioyl]benzamide (CID 54791375) is 4-bromo-N-[2-(dimethylamino)ethylcarbamothioyl]benzamide.
What is the SMILES notation for 4-bromo-N-[2-(dimethylamino)ethylcarbamothioyl]benzamide?
The canonical SMILES for 4-bromo-N-[2-(dimethylamino)ethylcarbamothioyl]benzamide is CN(C)CCNC(=S)NC(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[2-(dimethylamino)ethylcarbamothioyl]benzamide?
The InChIKey is RXJHXFWTMJTKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3OS/c1-16(2)8-7-14-12(18)15-11(17)9-3-5-10(13)6-4-9/h3-6H,7-8H2,1-2H3,(H2,14,15,17,18).
What are the key properties of 4-bromo-N-[2-(dimethylamino)ethylcarbamothioyl]benzamide?
4-bromo-N-[2-(dimethylamino)ethylcarbamothioyl]benzamide has a molecular weight of 330.25 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(dimethylamino)ethylcarbamothioyl]benzamide is sourced from PubChem (CID 54791375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).