2-[(2-sulfanylacetyl)amino]pentanediamide

C7H13N3O3S — CID 172744013

IUPAC2-[(2-sulfanylacetyl)amino]pentanediamide
SMILESNC(=O)CCC(NC(=O)CS)C(N)=O
InChIInChI=1S/C7H13N3O3S/c8-5(11)2-1-4(7(9)13)10-6(12)3-14/h4,14H,1-3H2,(H2,8,11)(H2,9,13)(H,10,12)
InChIKeyJMAGKCOJSNIXOV-UHFFFAOYSA-N
MW219.27 g/mol
LogP-1.85
Rot. Bonds6

About 2-[(2-sulfanylacetyl)amino]pentanediamide

2-[(2-sulfanylacetyl)amino]pentanediamide (PubChem CID 172744013) has the molecular formula C7H13N3O3S and a molecular weight of 219.27 g/mol. Its IUPAC name is 2-[(2-sulfanylacetyl)amino]pentanediamide.

Molecular Properties

Compound Name2-[(2-sulfanylacetyl)amino]pentanediamide
PubChem CID172744013
Molecular FormulaC7H13N3O3S
Molecular Weight219.27 g/mol
Exact Mass219.07
IUPAC Name2-[(2-sulfanylacetyl)amino]pentanediamide
SMILESNC(=O)CCC(NC(=O)CS)C(N)=O
InChIInChI=1S/C7H13N3O3S/c8-5(11)2-1-4(7(9)13)10-6(12)3-14/h4,14H,1-3H2,(H2,8,11)(H2,9,13)(H,10,12)
InChIKeyJMAGKCOJSNIXOV-UHFFFAOYSA-N
XLogP-1.85
TPSA115.28 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 5-1.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[(2-sulfanylacetyl)amino]pentanediamide 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-[(2-sulfanylacetyl)amino]pentanediamide?
The IUPAC name of 2-[(2-sulfanylacetyl)amino]pentanediamide (CID 172744013) is 2-[(2-sulfanylacetyl)amino]pentanediamide.
What is the SMILES notation for 2-[(2-sulfanylacetyl)amino]pentanediamide?
The canonical SMILES for 2-[(2-sulfanylacetyl)amino]pentanediamide is NC(=O)CCC(NC(=O)CS)C(N)=O.
What is the InChIKey of 2-[(2-sulfanylacetyl)amino]pentanediamide?
The InChIKey is JMAGKCOJSNIXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O3S/c8-5(11)2-1-4(7(9)13)10-6(12)3-14/h4,14H,1-3H2,(H2,8,11)(H2,9,13)(H,10,12).
What are the key properties of 2-[(2-sulfanylacetyl)amino]pentanediamide?
2-[(2-sulfanylacetyl)amino]pentanediamide has a molecular weight of 219.27 g/mol, XLogP of -1.85, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-sulfanylacetyl)amino]pentanediamide is sourced from PubChem (CID 172744013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).