N-butan-2-yl-N,2-dimethyl-5-sulfanylbenzamide

C13H19NOS — CID 107022481

IUPACN-butan-2-yl-N,2-dimethyl-5-sulfanylbenzamide
SMILESCCC(C)N(C)C(=O)c1cc(S)ccc1C
InChIInChI=1S/C13H19NOS/c1-5-10(3)14(4)13(15)12-8-11(16)7-6-9(12)2/h6-8,10,16H,5H2,1-4H3
InChIKeyXRBKEGJKIBJSBE-UHFFFAOYSA-N
MW237.37 g/mol
LogP3.15
Rot. Bonds3

About N-butan-2-yl-N,2-dimethyl-5-sulfanylbenzamide

N-butan-2-yl-N,2-dimethyl-5-sulfanylbenzamide (PubChem CID 107022481) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is N-butan-2-yl-N,2-dimethyl-5-sulfanylbenzamide.

Molecular Properties

Compound NameN-butan-2-yl-N,2-dimethyl-5-sulfanylbenzamide
PubChem CID107022481
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC NameN-butan-2-yl-N,2-dimethyl-5-sulfanylbenzamide
SMILESCCC(C)N(C)C(=O)c1cc(S)ccc1C
InChIInChI=1S/C13H19NOS/c1-5-10(3)14(4)13(15)12-8-11(16)7-6-9(12)2/h6-8,10,16H,5H2,1-4H3
InChIKeyXRBKEGJKIBJSBE-UHFFFAOYSA-N
XLogP3.15
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxypropyl)-N,2-dimethyl-5-sulfanylbenzamide
CID 107028262
N,N,2-trimethyl-5-sulfanylbenzamide
CID 107021651
N-(2-hydroxyethyl)-N,2-dimethyl-5-sulfanylbenzamide
CID 107023651
N-[1-(2-fluorophenyl)ethyl]-N,2-dimethyl-5-sulfanylbenzamide
CID 107029072
N,2-dimethyl-N-prop-2-enyl-5-sulfanylbenzamide
CID 107033475
N-butan-2-yl-2-fluoro-N,4-dimethylbenzamide
CID 79778554
N,2-dimethyl-N-pentan-2-ylbenzamide
CID 71253300
N-[2-(ethylamino)-2-oxoethyl]-2-methyl-5-sulfanylbenzamide
CID 107023107
N-[3-(dimethylamino)propyl]-2-methyl-5-sulfanylbenzamide
CID 107021313
N-(1-cyanopropan-2-yl)-5-fluoro-N,2-dimethylbenzamide
CID 63224589
2,4-dibromo-N-butan-2-yl-N-methylbenzamide
CID 103883121
N-[2-(dimethylamino)-2-methylpropyl]-2-methyl-5-sulfanylbenzamide
CID 107026861

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N,2-dimethyl-5-sulfanylbenzamide?
The IUPAC name of N-butan-2-yl-N,2-dimethyl-5-sulfanylbenzamide (CID 107022481) is N-butan-2-yl-N,2-dimethyl-5-sulfanylbenzamide.
What is the SMILES notation for N-butan-2-yl-N,2-dimethyl-5-sulfanylbenzamide?
The canonical SMILES for N-butan-2-yl-N,2-dimethyl-5-sulfanylbenzamide is CCC(C)N(C)C(=O)c1cc(S)ccc1C.
What is the InChIKey of N-butan-2-yl-N,2-dimethyl-5-sulfanylbenzamide?
The InChIKey is XRBKEGJKIBJSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-5-10(3)14(4)13(15)12-8-11(16)7-6-9(12)2/h6-8,10,16H,5H2,1-4H3.
What are the key properties of N-butan-2-yl-N,2-dimethyl-5-sulfanylbenzamide?
N-butan-2-yl-N,2-dimethyl-5-sulfanylbenzamide has a molecular weight of 237.37 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N,2-dimethyl-5-sulfanylbenzamide is sourced from PubChem (CID 107022481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).