N-(3-methoxypropylcarbamothioyl)-4-methylbenzamide

C13H18N2O2S — CID 2255019

IUPACN-(3-methoxypropylcarbamothioyl)-4-methylbenzamide
SMILESCOCCCNC(=S)NC(=O)c1ccc(C)cc1
InChIInChI=1S/C13H18N2O2S/c1-10-4-6-11(7-5-10)12(16)15-13(18)14-8-3-9-17-2/h4-7H,3,8-9H2,1-2H3,(H2,14,15,16,18)
InChIKeyGIWKZALBAQWTRW-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.64
Rot. Bonds5

About N-(3-methoxypropylcarbamothioyl)-4-methylbenzamide

N-(3-methoxypropylcarbamothioyl)-4-methylbenzamide (PubChem CID 2255019) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is N-(3-methoxypropylcarbamothioyl)-4-methylbenzamide.

Molecular Properties

Compound NameN-(3-methoxypropylcarbamothioyl)-4-methylbenzamide
PubChem CID2255019
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC NameN-(3-methoxypropylcarbamothioyl)-4-methylbenzamide
SMILESCOCCCNC(=S)NC(=O)c1ccc(C)cc1
InChIInChI=1S/C13H18N2O2S/c1-10-4-6-11(7-5-10)12(16)15-13(18)14-8-3-9-17-2/h4-7H,3,8-9H2,1-2H3,(H2,14,15,16,18)
InChIKeyGIWKZALBAQWTRW-UHFFFAOYSA-N
XLogP1.64
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(3-methoxypropylcarbamothioyl)-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

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropylcarbamothioyl)-4-methylbenzamide?
The IUPAC name of N-(3-methoxypropylcarbamothioyl)-4-methylbenzamide (CID 2255019) is N-(3-methoxypropylcarbamothioyl)-4-methylbenzamide.
What is the SMILES notation for N-(3-methoxypropylcarbamothioyl)-4-methylbenzamide?
The canonical SMILES for N-(3-methoxypropylcarbamothioyl)-4-methylbenzamide is COCCCNC(=S)NC(=O)c1ccc(C)cc1.
What is the InChIKey of N-(3-methoxypropylcarbamothioyl)-4-methylbenzamide?
The InChIKey is GIWKZALBAQWTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-10-4-6-11(7-5-10)12(16)15-13(18)14-8-3-9-17-2/h4-7H,3,8-9H2,1-2H3,(H2,14,15,16,18).
What are the key properties of N-(3-methoxypropylcarbamothioyl)-4-methylbenzamide?
N-(3-methoxypropylcarbamothioyl)-4-methylbenzamide has a molecular weight of 266.37 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropylcarbamothioyl)-4-methylbenzamide is sourced from PubChem (CID 2255019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).