4-amino-N-(4-chlorophenyl)-2-methyl-4-sulfanylidenebutanamide

C11H13ClN2OS — CID 82120627

IUPAC4-amino-N-(4-chlorophenyl)-2-methyl-4-sulfanylidenebutanamide
SMILESCC(CC(N)=S)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C11H13ClN2OS/c1-7(6-10(13)16)11(15)14-9-4-2-8(12)3-5-9/h2-5,7H,6H2,1H3,(H2,13,16)(H,14,15)
InChIKeyNBMVKXBBZXSTID-UHFFFAOYSA-N
MW256.76 g/mol
LogP2.59
Rot. Bonds4

About 4-amino-N-(4-chlorophenyl)-2-methyl-4-sulfanylidenebutanamide

4-amino-N-(4-chlorophenyl)-2-methyl-4-sulfanylidenebutanamide (PubChem CID 82120627) has the molecular formula C11H13ClN2OS and a molecular weight of 256.76 g/mol. Its IUPAC name is 4-amino-N-(4-chlorophenyl)-2-methyl-4-sulfanylidenebutanamide.

Molecular Properties

Compound Name4-amino-N-(4-chlorophenyl)-2-methyl-4-sulfanylidenebutanamide
PubChem CID82120627
Molecular FormulaC11H13ClN2OS
Molecular Weight256.76 g/mol
Exact Mass256.04
IUPAC Name4-amino-N-(4-chlorophenyl)-2-methyl-4-sulfanylidenebutanamide
SMILESCC(CC(N)=S)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C11H13ClN2OS/c1-7(6-10(13)16)11(15)14-9-4-2-8(12)3-5-9/h2-5,7H,6H2,1H3,(H2,13,16)(H,14,15)
InChIKeyNBMVKXBBZXSTID-UHFFFAOYSA-N
XLogP2.59
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.76
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-(3,4-dimethylphenyl)-2-methyl-4-sulfanylidenebutanamide
CID 82119335
(2R)-2-amino-N-(4-chlorophenyl)propanamide
CID 7183165
1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(4-chlorophenyl)urea
CID 55102669
2-amino-N-(4-chlorophenyl)butanediamide
CID 60846546
(2S)-N-(4-chlorophenyl)-2-methyl-3-phenylpropanamide
CID 793554
4-amino-N-(2,6-dimethylphenyl)-2-methyl-4-sulfanylidenebutanamide
CID 82119337
2-amino-N-(4-chlorophenyl)-3-methylbutanamide
CID 18994324
N-(4-chlorophenyl)-2-iodopropanamide
CID 102547197
(2S)-2-amino-N-(4-chlorophenyl)-3-methylpentanamide
CID 22690865
2-chloro-N-(4-chlorophenyl)-3-oxobutanamide
CID 2778503
N-(4-chlorophenyl)-2-hydroxy-3-methylbutanamide
CID 117059282
2-amino-N-(4-chlorophenyl)-3-methylpentanamide;hydrochloride
CID 119671236

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(4-chlorophenyl)-2-methyl-4-sulfanylidenebutanamide?
The IUPAC name of 4-amino-N-(4-chlorophenyl)-2-methyl-4-sulfanylidenebutanamide (CID 82120627) is 4-amino-N-(4-chlorophenyl)-2-methyl-4-sulfanylidenebutanamide.
What is the SMILES notation for 4-amino-N-(4-chlorophenyl)-2-methyl-4-sulfanylidenebutanamide?
The canonical SMILES for 4-amino-N-(4-chlorophenyl)-2-methyl-4-sulfanylidenebutanamide is CC(CC(N)=S)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 4-amino-N-(4-chlorophenyl)-2-methyl-4-sulfanylidenebutanamide?
The InChIKey is NBMVKXBBZXSTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2OS/c1-7(6-10(13)16)11(15)14-9-4-2-8(12)3-5-9/h2-5,7H,6H2,1H3,(H2,13,16)(H,14,15).
What are the key properties of 4-amino-N-(4-chlorophenyl)-2-methyl-4-sulfanylidenebutanamide?
4-amino-N-(4-chlorophenyl)-2-methyl-4-sulfanylidenebutanamide has a molecular weight of 256.76 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(4-chlorophenyl)-2-methyl-4-sulfanylidenebutanamide is sourced from PubChem (CID 82120627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).