N-(1-hydroxypropan-2-yl)-N-methyl-3-sulfanylbenzamide

C11H15NO2S — CID 107034867

IUPACN-(1-hydroxypropan-2-yl)-N-methyl-3-sulfanylbenzamide
SMILESCC(CO)N(C)C(=O)c1cccc(S)c1
InChIInChI=1S/C11H15NO2S/c1-8(7-13)12(2)11(14)9-4-3-5-10(15)6-9/h3-6,8,13,15H,7H2,1-2H3
InChIKeyNETVQXSFVGPGLH-UHFFFAOYSA-N
MW225.31 g/mol
LogP1.43
Rot. Bonds3

About N-(1-hydroxypropan-2-yl)-N-methyl-3-sulfanylbenzamide

N-(1-hydroxypropan-2-yl)-N-methyl-3-sulfanylbenzamide (PubChem CID 107034867) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is N-(1-hydroxypropan-2-yl)-N-methyl-3-sulfanylbenzamide.

Molecular Properties

Compound NameN-(1-hydroxypropan-2-yl)-N-methyl-3-sulfanylbenzamide
PubChem CID107034867
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC NameN-(1-hydroxypropan-2-yl)-N-methyl-3-sulfanylbenzamide
SMILESCC(CO)N(C)C(=O)c1cccc(S)c1
InChIInChI=1S/C11H15NO2S/c1-8(7-13)12(2)11(14)9-4-3-5-10(15)6-9/h3-6,8,13,15H,7H2,1-2H3
InChIKeyNETVQXSFVGPGLH-UHFFFAOYSA-N
XLogP1.43
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-hydroxypropan-2-yl)-N-methyl-4-sulfanylbenzamide
CID 107034868
3,4-dihydroxy-N-(1-hydroxypropan-2-yl)-N-methylbenzamide
CID 103956182
4-(dimethylamino)-N-(1-hydroxypropan-2-yl)-N-methylbenzamide
CID 113344177
N-(3-hydroxybutyl)-N-methyl-3-sulfanylbenzamide
CID 107035726
N-(1-hydroxypropan-2-yl)-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)benzamide
CID 109388507
4-chloro-N-(1-hydroxypropan-2-yl)-N-methylbenzamide
CID 115765131
N-(1-hydroxypropan-2-yl)-4-iodo-N-methylbenzamide
CID 115765134
N-(1-aminopropan-2-yl)-N,3-dimethylbenzamide
CID 82507196
N-methyl-N-prop-2-enyl-3-sulfanylbenzamide
CID 107033477
3-N-(1-aminopropan-2-yl)-3-N-methylbenzene-1,3-dicarboxamide
CID 119584009
N-cyclopropyl-N-ethyl-3-sulfanylbenzamide
CID 107022345
3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(1-hydroxypropan-2-yl)-N-methylbenzamide
CID 104553239

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxypropan-2-yl)-N-methyl-3-sulfanylbenzamide?
The IUPAC name of N-(1-hydroxypropan-2-yl)-N-methyl-3-sulfanylbenzamide (CID 107034867) is N-(1-hydroxypropan-2-yl)-N-methyl-3-sulfanylbenzamide.
What is the SMILES notation for N-(1-hydroxypropan-2-yl)-N-methyl-3-sulfanylbenzamide?
The canonical SMILES for N-(1-hydroxypropan-2-yl)-N-methyl-3-sulfanylbenzamide is CC(CO)N(C)C(=O)c1cccc(S)c1.
What is the InChIKey of N-(1-hydroxypropan-2-yl)-N-methyl-3-sulfanylbenzamide?
The InChIKey is NETVQXSFVGPGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-8(7-13)12(2)11(14)9-4-3-5-10(15)6-9/h3-6,8,13,15H,7H2,1-2H3.
What are the key properties of N-(1-hydroxypropan-2-yl)-N-methyl-3-sulfanylbenzamide?
N-(1-hydroxypropan-2-yl)-N-methyl-3-sulfanylbenzamide has a molecular weight of 225.31 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxypropan-2-yl)-N-methyl-3-sulfanylbenzamide is sourced from PubChem (CID 107034867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).