N-(3-chloro-2-methylphenyl)-3-methyl-2-sulfanylbutanamide

C12H16ClNOS — CID 107020086

IUPACN-(3-chloro-2-methylphenyl)-3-methyl-2-sulfanylbutanamide
SMILESCc1c(Cl)cccc1NC(=O)C(S)C(C)C
InChIInChI=1S/C12H16ClNOS/c1-7(2)11(16)12(15)14-10-6-4-5-9(13)8(10)3/h4-7,11,16H,1-3H3,(H,14,15)
InChIKeyLZCJBGUMXBHWGV-UHFFFAOYSA-N
MW257.79 g/mol
LogP3.54
Rot. Bonds3

About N-(3-chloro-2-methylphenyl)-3-methyl-2-sulfanylbutanamide

N-(3-chloro-2-methylphenyl)-3-methyl-2-sulfanylbutanamide (PubChem CID 107020086) has the molecular formula C12H16ClNOS and a molecular weight of 257.79 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-3-methyl-2-sulfanylbutanamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-3-methyl-2-sulfanylbutanamide
PubChem CID107020086
Molecular FormulaC12H16ClNOS
Molecular Weight257.79 g/mol
Exact Mass257.06
IUPAC NameN-(3-chloro-2-methylphenyl)-3-methyl-2-sulfanylbutanamide
SMILESCc1c(Cl)cccc1NC(=O)C(S)C(C)C
InChIInChI=1S/C12H16ClNOS/c1-7(2)11(16)12(15)14-10-6-4-5-9(13)8(10)3/h4-7,11,16H,1-3H3,(H,14,15)
InChIKeyLZCJBGUMXBHWGV-UHFFFAOYSA-N
XLogP3.54
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.79
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-2-methylphenyl)-2-sulfanylpropanamide
CID 83768417
N-(3-chloro-2-methylphenyl)-2-methylpropanamide
CID 2057455
1,3-bis(3-chloro-2-methylphenyl)urea
CID 588174
2-amino-N-(3-chloro-2-methylphenyl)-3,3-dimethylbutanamide
CID 76892391
3-methyl-N-(2-methylphenyl)-2-sulfanylbutanamide
CID 107021666
3-amino-N-(3-chloro-2-methylphenyl)-3-hydroxyimino-2-methylpropanamide
CID 76926908
N-(3-chloro-2-methylphenyl)-2-methylbutanediamide
CID 82120222
2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 61183462
(2R)-2-[(3-chloro-2-methylphenyl)carbamoylamino]propanoic acid
CID 54991184
(2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]propanoic acid
CID 28508515
2-(benzhydrylamino)-N-(3-chloro-2-methylphenyl)propanamide
CID 55430532
N-(3-chloro-2-methylphenyl)-2-(4-chloro-N-methylsulfonylanilino)propanamide
CID 4311330

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-3-methyl-2-sulfanylbutanamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-3-methyl-2-sulfanylbutanamide (CID 107020086) is N-(3-chloro-2-methylphenyl)-3-methyl-2-sulfanylbutanamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-3-methyl-2-sulfanylbutanamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-3-methyl-2-sulfanylbutanamide is Cc1c(Cl)cccc1NC(=O)C(S)C(C)C.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-3-methyl-2-sulfanylbutanamide?
The InChIKey is LZCJBGUMXBHWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNOS/c1-7(2)11(16)12(15)14-10-6-4-5-9(13)8(10)3/h4-7,11,16H,1-3H3,(H,14,15).
What are the key properties of N-(3-chloro-2-methylphenyl)-3-methyl-2-sulfanylbutanamide?
N-(3-chloro-2-methylphenyl)-3-methyl-2-sulfanylbutanamide has a molecular weight of 257.79 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-3-methyl-2-sulfanylbutanamide is sourced from PubChem (CID 107020086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).