N-(2-hydroxypropyl)-N,2-dimethyl-5-sulfanylbenzamide

C12H17NO2S — CID 107028262

IUPACN-(2-hydroxypropyl)-N,2-dimethyl-5-sulfanylbenzamide
SMILESCc1ccc(S)cc1C(=O)N(C)CC(C)O
InChIInChI=1S/C12H17NO2S/c1-8-4-5-10(16)6-11(8)12(15)13(3)7-9(2)14/h4-6,9,14,16H,7H2,1-3H3
InChIKeyKTGZIJWCOBVCAK-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.74
Rot. Bonds3

About N-(2-hydroxypropyl)-N,2-dimethyl-5-sulfanylbenzamide

N-(2-hydroxypropyl)-N,2-dimethyl-5-sulfanylbenzamide (PubChem CID 107028262) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is N-(2-hydroxypropyl)-N,2-dimethyl-5-sulfanylbenzamide.

Molecular Properties

Compound NameN-(2-hydroxypropyl)-N,2-dimethyl-5-sulfanylbenzamide
PubChem CID107028262
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC NameN-(2-hydroxypropyl)-N,2-dimethyl-5-sulfanylbenzamide
SMILESCc1ccc(S)cc1C(=O)N(C)CC(C)O
InChIInChI=1S/C12H17NO2S/c1-8-4-5-10(16)6-11(8)12(15)13(3)7-9(2)14/h4-6,9,14,16H,7H2,1-3H3
InChIKeyKTGZIJWCOBVCAK-UHFFFAOYSA-N
XLogP1.74
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.74
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-(2-hydroxyethyl)-N,2-dimethyl-5-sulfanylbenzamide
CID 107023651
N-butan-2-yl-N,2-dimethyl-5-sulfanylbenzamide
CID 107022481
N,N,2-trimethyl-5-sulfanylbenzamide
CID 107021651
N,2-dimethyl-N-prop-2-enyl-5-sulfanylbenzamide
CID 107033475
3-[3-[2-hydroxypropyl(methyl)carbamoyl]-4-methylphenyl]prop-2-enoic acid
CID 77064845
N-(2-hydroxypropyl)-N-methyl-2-sulfanylbenzamide
CID 107028256
N-[1-(2-fluorophenyl)ethyl]-N,2-dimethyl-5-sulfanylbenzamide
CID 107029072
N-[2-(dimethylamino)-2-methylpropyl]-2-methyl-5-sulfanylbenzamide
CID 107026861
N-(2-hydroxypropyl)-N,2,6-trimethylbenzamide
CID 103769304
2,5-dihydroxy-N-(2-hydroxypropyl)-N-methylbenzamide
CID 107722894
N-[3-(dimethylamino)propyl]-2-methyl-5-sulfanylbenzamide
CID 107021313
N-(2-hydroxypropyl)-2-methoxy-N,5-dimethylbenzamide
CID 62334596

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxypropyl)-N,2-dimethyl-5-sulfanylbenzamide?
The IUPAC name of N-(2-hydroxypropyl)-N,2-dimethyl-5-sulfanylbenzamide (CID 107028262) is N-(2-hydroxypropyl)-N,2-dimethyl-5-sulfanylbenzamide.
What is the SMILES notation for N-(2-hydroxypropyl)-N,2-dimethyl-5-sulfanylbenzamide?
The canonical SMILES for N-(2-hydroxypropyl)-N,2-dimethyl-5-sulfanylbenzamide is Cc1ccc(S)cc1C(=O)N(C)CC(C)O.
What is the InChIKey of N-(2-hydroxypropyl)-N,2-dimethyl-5-sulfanylbenzamide?
The InChIKey is KTGZIJWCOBVCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-8-4-5-10(16)6-11(8)12(15)13(3)7-9(2)14/h4-6,9,14,16H,7H2,1-3H3.
What are the key properties of N-(2-hydroxypropyl)-N,2-dimethyl-5-sulfanylbenzamide?
N-(2-hydroxypropyl)-N,2-dimethyl-5-sulfanylbenzamide has a molecular weight of 239.34 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxypropyl)-N,2-dimethyl-5-sulfanylbenzamide is sourced from PubChem (CID 107028262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).