4-bromo-N-(1,3-dihydroxypropan-2-yl)-2-sulfanylbenzamide

C10H12BrNO3S — CID 107031178

IUPAC4-bromo-N-(1,3-dihydroxypropan-2-yl)-2-sulfanylbenzamide
SMILESO=C(NC(CO)CO)c1ccc(Br)cc1S
InChIInChI=1S/C10H12BrNO3S/c11-6-1-2-8(9(16)3-6)10(15)12-7(4-13)5-14/h1-3,7,13-14,16H,4-5H2,(H,12,15)
InChIKeyUHPXRQACCKTCLO-UHFFFAOYSA-N
MW306.18 g/mol
LogP0.82
Rot. Bonds4

About 4-bromo-N-(1,3-dihydroxypropan-2-yl)-2-sulfanylbenzamide

4-bromo-N-(1,3-dihydroxypropan-2-yl)-2-sulfanylbenzamide (PubChem CID 107031178) has the molecular formula C10H12BrNO3S and a molecular weight of 306.18 g/mol. Its IUPAC name is 4-bromo-N-(1,3-dihydroxypropan-2-yl)-2-sulfanylbenzamide.

Molecular Properties

Compound Name4-bromo-N-(1,3-dihydroxypropan-2-yl)-2-sulfanylbenzamide
PubChem CID107031178
Molecular FormulaC10H12BrNO3S
Molecular Weight306.18 g/mol
Exact Mass304.97
IUPAC Name4-bromo-N-(1,3-dihydroxypropan-2-yl)-2-sulfanylbenzamide
SMILESO=C(NC(CO)CO)c1ccc(Br)cc1S
InChIInChI=1S/C10H12BrNO3S/c11-6-1-2-8(9(16)3-6)10(15)12-7(4-13)5-14/h1-3,7,13-14,16H,4-5H2,(H,12,15)
InChIKeyUHPXRQACCKTCLO-UHFFFAOYSA-N
XLogP0.82
TPSA69.56 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.18
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-bromo-N-(1,3-dihydroxypropan-2-yl)-2-sulfanylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-N-[1-oxo-1-(propylamino)propan-2-yl]-2-sulfanylbenzamide
CID 107025287
4-bromo-N-[1-(diethylamino)propan-2-yl]-2-sulfanylbenzamide
CID 107027574
2,5-dibromo-N-(1-hydroxybutan-2-yl)benzamide
CID 114371947
4-bromo-N-hex-1-yn-3-yl-2-sulfanylbenzamide
CID 114161252
6-bromo-N-(1,3-dihydroxypropan-2-yl)naphthalene-2-carboxamide
CID 115354026
4-bromo-N-[1-(furan-2-yl)propan-2-yl]-2-sulfanylbenzamide
CID 107025104
4-bromo-2-hydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzamide
CID 102673615
5-bromo-N-(1-hydroxy-4-methoxybutan-2-yl)-2-methylbenzamide
CID 114210719
5-bromo-2-fluoro-N-[(2R)-1-hydroxybutan-2-yl]benzamide
CID 103919695
3-amino-5-bromo-N-(1,3-dihydroxypropan-2-yl)-2-methylbenzamide
CID 114011367
4-bromo-N-(1-pyrazol-1-ylpropan-2-yl)-2-sulfanylbenzamide
CID 107024915
4-bromo-N-[1-(3-fluorophenyl)ethyl]-2-sulfanylbenzamide
CID 107025551

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1,3-dihydroxypropan-2-yl)-2-sulfanylbenzamide?
The IUPAC name of 4-bromo-N-(1,3-dihydroxypropan-2-yl)-2-sulfanylbenzamide (CID 107031178) is 4-bromo-N-(1,3-dihydroxypropan-2-yl)-2-sulfanylbenzamide.
What is the SMILES notation for 4-bromo-N-(1,3-dihydroxypropan-2-yl)-2-sulfanylbenzamide?
The canonical SMILES for 4-bromo-N-(1,3-dihydroxypropan-2-yl)-2-sulfanylbenzamide is O=C(NC(CO)CO)c1ccc(Br)cc1S.
What is the InChIKey of 4-bromo-N-(1,3-dihydroxypropan-2-yl)-2-sulfanylbenzamide?
The InChIKey is UHPXRQACCKTCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO3S/c11-6-1-2-8(9(16)3-6)10(15)12-7(4-13)5-14/h1-3,7,13-14,16H,4-5H2,(H,12,15).
What are the key properties of 4-bromo-N-(1,3-dihydroxypropan-2-yl)-2-sulfanylbenzamide?
4-bromo-N-(1,3-dihydroxypropan-2-yl)-2-sulfanylbenzamide has a molecular weight of 306.18 g/mol, XLogP of 0.82, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(1,3-dihydroxypropan-2-yl)-2-sulfanylbenzamide is sourced from PubChem (CID 107031178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).