2-carbamothioyl-N-(3-methylsulfanylpropyl)-2-propylpentanamide

C13H26N2OS2 — CID 63957619

IUPAC2-carbamothioyl-N-(3-methylsulfanylpropyl)-2-propylpentanamide
SMILESCCCC(CCC)(C(=O)NCCCSC)C(N)=S
InChIInChI=1S/C13H26N2OS2/c1-4-7-13(8-5-2,11(14)17)12(16)15-9-6-10-18-3/h4-10H2,1-3H3,(H2,14,17)(H,15,16)
InChIKeyNVIVRNUKOCDJHH-UHFFFAOYSA-N
MW290.50 g/mol
LogP2.73
Rot. Bonds10

About 2-carbamothioyl-N-(3-methylsulfanylpropyl)-2-propylpentanamide

2-carbamothioyl-N-(3-methylsulfanylpropyl)-2-propylpentanamide (PubChem CID 63957619) has the molecular formula C13H26N2OS2 and a molecular weight of 290.50 g/mol. Its IUPAC name is 2-carbamothioyl-N-(3-methylsulfanylpropyl)-2-propylpentanamide.

Molecular Properties

Compound Name2-carbamothioyl-N-(3-methylsulfanylpropyl)-2-propylpentanamide
PubChem CID63957619
Molecular FormulaC13H26N2OS2
Molecular Weight290.50 g/mol
Exact Mass290.15
IUPAC Name2-carbamothioyl-N-(3-methylsulfanylpropyl)-2-propylpentanamide
SMILESCCCC(CCC)(C(=O)NCCCSC)C(N)=S
InChIInChI=1S/C13H26N2OS2/c1-4-7-13(8-5-2,11(14)17)12(16)15-9-6-10-18-3/h4-10H2,1-3H3,(H2,14,17)(H,15,16)
InChIKeyNVIVRNUKOCDJHH-UHFFFAOYSA-N
XLogP2.73
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.50
LogP ≤ 52.73
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 2-carbamothioyl-N-(3-methylsulfanylpropyl)-2-propylpentanamide 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 2-carbamothioyl-N-(3-methylsulfanylpropyl)-2-propylpentanamide?
The IUPAC name of 2-carbamothioyl-N-(3-methylsulfanylpropyl)-2-propylpentanamide (CID 63957619) is 2-carbamothioyl-N-(3-methylsulfanylpropyl)-2-propylpentanamide.
What is the SMILES notation for 2-carbamothioyl-N-(3-methylsulfanylpropyl)-2-propylpentanamide?
The canonical SMILES for 2-carbamothioyl-N-(3-methylsulfanylpropyl)-2-propylpentanamide is CCCC(CCC)(C(=O)NCCCSC)C(N)=S.
What is the InChIKey of 2-carbamothioyl-N-(3-methylsulfanylpropyl)-2-propylpentanamide?
The InChIKey is NVIVRNUKOCDJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2OS2/c1-4-7-13(8-5-2,11(14)17)12(16)15-9-6-10-18-3/h4-10H2,1-3H3,(H2,14,17)(H,15,16).
What are the key properties of 2-carbamothioyl-N-(3-methylsulfanylpropyl)-2-propylpentanamide?
2-carbamothioyl-N-(3-methylsulfanylpropyl)-2-propylpentanamide has a molecular weight of 290.50 g/mol, XLogP of 2.73, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-N-(3-methylsulfanylpropyl)-2-propylpentanamide is sourced from PubChem (CID 63957619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).