N-(4-amino-4-sulfanylidenebutyl)-4-methylbenzamide

C12H16N2OS — CID 62666220

IUPACN-(4-amino-4-sulfanylidenebutyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCCC(N)=S)cc1
InChIInChI=1S/C12H16N2OS/c1-9-4-6-10(7-5-9)12(15)14-8-2-3-11(13)16/h4-7H,2-3,8H2,1H3,(H2,13,16)(H,14,15)
InChIKeyUPKMUWKRSHIFLJ-UHFFFAOYSA-N
MW236.34 g/mol
LogP1.79
Rot. Bonds5

About N-(4-amino-4-sulfanylidenebutyl)-4-methylbenzamide

N-(4-amino-4-sulfanylidenebutyl)-4-methylbenzamide (PubChem CID 62666220) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is N-(4-amino-4-sulfanylidenebutyl)-4-methylbenzamide.

Molecular Properties

Compound NameN-(4-amino-4-sulfanylidenebutyl)-4-methylbenzamide
PubChem CID62666220
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC NameN-(4-amino-4-sulfanylidenebutyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCCC(N)=S)cc1
InChIInChI=1S/C12H16N2OS/c1-9-4-6-10(7-5-9)12(15)14-8-2-3-11(13)16/h4-7H,2-3,8H2,1H3,(H2,13,16)(H,14,15)
InChIKeyUPKMUWKRSHIFLJ-UHFFFAOYSA-N
XLogP1.79
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 51.79
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

N-(4-amino-4-sulfanylidenebutyl)benzamide
CID 62666024
4-methyl-N-(4-oxopentyl)benzamide
CID 86117000
N-(4-amino-4-hydroxyiminobutyl)-4-methylbenzamide
CID 76947565
N-(4-amino-4-sulfanylidenebutyl)-4-fluoro-3-methylbenzamide
CID 63210296
N-(4-amino-4-oxobutyl)-4-carbamothioylbenzamide
CID 60863237
N-(5-amino-5-sulfanylidenepentyl)-3,4-dihydroxybenzamide
CID 107728397
ethane;N-(3-hydroxypropyl)-4-methylbenzamide;4-methylbenzamide
CID 143035952
4-methyl-N-[3-(methylamino)propyl]benzamide
CID 18336628
methyl (2S)-2-[4-[(4-methylbenzoyl)amino]butanoylamino]propanoate
CID 52904468
7-[(4-methylbenzoyl)amino]heptanoic acid
CID 24695278
N-(3-aminooxypropyl)-4-methylbenzamide
CID 39242066
N-(3-amino-3-sulfanylidenepropyl)-4-ethylbenzamide
CID 62668181

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-sulfanylidenebutyl)-4-methylbenzamide?
The IUPAC name of N-(4-amino-4-sulfanylidenebutyl)-4-methylbenzamide (CID 62666220) is N-(4-amino-4-sulfanylidenebutyl)-4-methylbenzamide.
What is the SMILES notation for N-(4-amino-4-sulfanylidenebutyl)-4-methylbenzamide?
The canonical SMILES for N-(4-amino-4-sulfanylidenebutyl)-4-methylbenzamide is Cc1ccc(C(=O)NCCCC(N)=S)cc1.
What is the InChIKey of N-(4-amino-4-sulfanylidenebutyl)-4-methylbenzamide?
The InChIKey is UPKMUWKRSHIFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-9-4-6-10(7-5-9)12(15)14-8-2-3-11(13)16/h4-7H,2-3,8H2,1H3,(H2,13,16)(H,14,15).
What are the key properties of N-(4-amino-4-sulfanylidenebutyl)-4-methylbenzamide?
N-(4-amino-4-sulfanylidenebutyl)-4-methylbenzamide has a molecular weight of 236.34 g/mol, XLogP of 1.79, 5 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)-4-methylbenzamide is sourced from PubChem (CID 62666220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).