N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-4-methylbenzamide

C12H15ClN2OS — CID 106861296

IUPACN-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC(C)C(N)=S)c(Cl)c1
InChIInChI=1S/C12H15ClN2OS/c1-7-3-4-9(10(13)5-7)12(16)15-6-8(2)11(14)17/h3-5,8H,6H2,1-2H3,(H2,14,17)(H,15,16)
InChIKeyQDALQOXNTSUBBH-UHFFFAOYSA-N
MW270.79 g/mol
LogP2.30
Rot. Bonds4

About N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-4-methylbenzamide

N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-4-methylbenzamide (PubChem CID 106861296) has the molecular formula C12H15ClN2OS and a molecular weight of 270.79 g/mol. Its IUPAC name is N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-4-methylbenzamide.

Molecular Properties

Compound NameN-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-4-methylbenzamide
PubChem CID106861296
Molecular FormulaC12H15ClN2OS
Molecular Weight270.79 g/mol
Exact Mass270.06
IUPAC NameN-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC(C)C(N)=S)c(Cl)c1
InChIInChI=1S/C12H15ClN2OS/c1-7-3-4-9(10(13)5-7)12(16)15-6-8(2)11(14)17/h3-5,8H,6H2,1-2H3,(H2,14,17)(H,15,16)
InChIKeyQDALQOXNTSUBBH-UHFFFAOYSA-N
XLogP2.30
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.79
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-4-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-aminopropyl)-2-chloro-4-methylbenzamide
CID 106862152
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-fluoro-5-methylbenzamide
CID 62668199
2-chloro-N-(2-chloro-3-methylbutyl)-4-methylbenzamide
CID 106864028
N-(1-amino-1-sulfanylidenepentan-2-yl)-2-chloro-4-methylbenzamide
CID 106861270
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-methylbenzamide
CID 62666890
2-chloro-N-(2-formyl-3-hydroxypropyl)-4-methylbenzamide
CID 143035979
3-[(2,4-dichlorobenzoyl)amino]-2-methylpropanoic acid
CID 62676717
2-[[(2-chloro-4-methylbenzoyl)amino]methyl]pentanoic acid
CID 106860607
2-chloro-N-[2-(2-hydroxyethyl)pentyl]-4-methylbenzamide
CID 106509848
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-bromo-3-methylbenzamide
CID 114023824
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-methylsulfanylbenzamide
CID 79215523
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-ethyl-6-methylpyridazine-4-carboxamide
CID 104670448

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-4-methylbenzamide?
The IUPAC name of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-4-methylbenzamide (CID 106861296) is N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-4-methylbenzamide.
What is the SMILES notation for N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-4-methylbenzamide?
The canonical SMILES for N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-4-methylbenzamide is Cc1ccc(C(=O)NCC(C)C(N)=S)c(Cl)c1.
What is the InChIKey of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-4-methylbenzamide?
The InChIKey is QDALQOXNTSUBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2OS/c1-7-3-4-9(10(13)5-7)12(16)15-6-8(2)11(14)17/h3-5,8H,6H2,1-2H3,(H2,14,17)(H,15,16).
What are the key properties of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-4-methylbenzamide?
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-4-methylbenzamide has a molecular weight of 270.79 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-4-methylbenzamide is sourced from PubChem (CID 106861296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).