N-(4-amino-4-sulfanylidenebutyl)-2-(3,4-dimethylphenyl)acetamide

C14H20N2OS — CID 62667726

IUPACN-(4-amino-4-sulfanylidenebutyl)-2-(3,4-dimethylphenyl)acetamide
SMILESCc1ccc(CC(=O)NCCCC(N)=S)cc1C
InChIInChI=1S/C14H20N2OS/c1-10-5-6-12(8-11(10)2)9-14(17)16-7-3-4-13(15)18/h5-6,8H,3-4,7,9H2,1-2H3,(H2,15,18)(H,16,17)
InChIKeyMDGLAZXDDSOZLS-UHFFFAOYSA-N
MW264.39 g/mol
LogP2.03
Rot. Bonds6

About N-(4-amino-4-sulfanylidenebutyl)-2-(3,4-dimethylphenyl)acetamide

N-(4-amino-4-sulfanylidenebutyl)-2-(3,4-dimethylphenyl)acetamide (PubChem CID 62667726) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is N-(4-amino-4-sulfanylidenebutyl)-2-(3,4-dimethylphenyl)acetamide.

Molecular Properties

Compound NameN-(4-amino-4-sulfanylidenebutyl)-2-(3,4-dimethylphenyl)acetamide
PubChem CID62667726
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC NameN-(4-amino-4-sulfanylidenebutyl)-2-(3,4-dimethylphenyl)acetamide
SMILESCc1ccc(CC(=O)NCCCC(N)=S)cc1C
InChIInChI=1S/C14H20N2OS/c1-10-5-6-12(8-11(10)2)9-14(17)16-7-3-4-13(15)18/h5-6,8H,3-4,7,9H2,1-2H3,(H2,15,18)(H,16,17)
InChIKeyMDGLAZXDDSOZLS-UHFFFAOYSA-N
XLogP2.03
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[[2-(3,4-dimethylphenyl)acetyl]amino]-2-methylpentanoic acid
CID 104682556
N-(4-amino-4-sulfanylidenebutyl)-4-fluoro-3-methylbenzamide
CID 63210296
2-[[2-(3,4-dimethylphenyl)acetyl]amino]acetic acid
CID 60657051
4-[[2-(4-carbamothioylphenyl)acetyl]amino]butanamide
CID 63591382
N-(1-amino-1-sulfanylidenepentan-3-yl)-2-(3,4-dimethylphenyl)acetamide
CID 62652001
N-(3-amino-3-sulfanylidenepropyl)-2-(4-fluorophenyl)acetamide
CID 62666877
N-(3-amino-3-sulfanylidenepropyl)-2-(4-chlorophenyl)acetamide
CID 62667824
N-(4-amino-4-sulfanylidenebutyl)-4,5-dimethylthiophene-2-carboxamide
CID 65239005
N-(2-chloroprop-2-enyl)-2-(3,4-dimethylphenyl)acetamide
CID 115636641
N-(2-amino-2-ethylbutyl)-2-(3,4-dimethylphenyl)acetamide
CID 81484732
N-[(4-bromophenyl)methyl]-2-(3,4-dimethylphenyl)acetamide
CID 62537978
N-(4-amino-4-sulfanylidenebutyl)-5-methyl-1-benzofuran-2-carboxamide
CID 55101977

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-sulfanylidenebutyl)-2-(3,4-dimethylphenyl)acetamide?
The IUPAC name of N-(4-amino-4-sulfanylidenebutyl)-2-(3,4-dimethylphenyl)acetamide (CID 62667726) is N-(4-amino-4-sulfanylidenebutyl)-2-(3,4-dimethylphenyl)acetamide.
What is the SMILES notation for N-(4-amino-4-sulfanylidenebutyl)-2-(3,4-dimethylphenyl)acetamide?
The canonical SMILES for N-(4-amino-4-sulfanylidenebutyl)-2-(3,4-dimethylphenyl)acetamide is Cc1ccc(CC(=O)NCCCC(N)=S)cc1C.
What is the InChIKey of N-(4-amino-4-sulfanylidenebutyl)-2-(3,4-dimethylphenyl)acetamide?
The InChIKey is MDGLAZXDDSOZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-10-5-6-12(8-11(10)2)9-14(17)16-7-3-4-13(15)18/h5-6,8H,3-4,7,9H2,1-2H3,(H2,15,18)(H,16,17).
What are the key properties of N-(4-amino-4-sulfanylidenebutyl)-2-(3,4-dimethylphenyl)acetamide?
N-(4-amino-4-sulfanylidenebutyl)-2-(3,4-dimethylphenyl)acetamide has a molecular weight of 264.39 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-sulfanylidenebutyl)-2-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 62667726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).