2-cyanoethyl carbamimidothioate;3-cyanopropyl carbamimidothioate

C9H16N6S2 — CID 137378473

IUPAC2-cyanoethyl carbamimidothioate;3-cyanopropyl carbamimidothioate
SMILES[H]/N=C(/N)SCCC#N.[H]/N=C(/N)SCCCC#N
InChIInChI=1S/C5H9N3S.C4H7N3S/c6-3-1-2-4-9-5(7)8;5-2-1-3-8-4(6)7/h1-2,4H2,(H3,7,8);1,3H2,(H3,6,7)
InChIKeyAOFKNKHYNGDRNB-UHFFFAOYSA-N
MW272.40 g/mol
LogP1.44
Rot. Bonds5

About 2-cyanoethyl carbamimidothioate;3-cyanopropyl carbamimidothioate

2-cyanoethyl carbamimidothioate;3-cyanopropyl carbamimidothioate (PubChem CID 137378473) has the molecular formula C9H16N6S2 and a molecular weight of 272.40 g/mol. Its IUPAC name is 2-cyanoethyl carbamimidothioate;3-cyanopropyl carbamimidothioate.

Molecular Properties

Compound Name2-cyanoethyl carbamimidothioate;3-cyanopropyl carbamimidothioate
PubChem CID137378473
Molecular FormulaC9H16N6S2
Molecular Weight272.40 g/mol
Exact Mass272.09
IUPAC Name2-cyanoethyl carbamimidothioate;3-cyanopropyl carbamimidothioate
SMILES[H]/N=C(/N)SCCC#N.[H]/N=C(/N)SCCCC#N
InChIInChI=1S/C5H9N3S.C4H7N3S/c6-3-1-2-4-9-5(7)8;5-2-1-3-8-4(6)7/h1-2,4H2,(H3,7,8);1,3H2,(H3,6,7)
InChIKeyAOFKNKHYNGDRNB-UHFFFAOYSA-N
XLogP1.44
TPSA147.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.40
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-cyanoethyl carbamimidothioate;3-cyanopropyl carbamimidothioate 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-cyanoethyl carbamimidothioate;3-cyanopropyl carbamimidothioate?
The IUPAC name of 2-cyanoethyl carbamimidothioate;3-cyanopropyl carbamimidothioate (CID 137378473) is 2-cyanoethyl carbamimidothioate;3-cyanopropyl carbamimidothioate.
What is the SMILES notation for 2-cyanoethyl carbamimidothioate;3-cyanopropyl carbamimidothioate?
The canonical SMILES for 2-cyanoethyl carbamimidothioate;3-cyanopropyl carbamimidothioate is [H]/N=C(/N)SCCC#N.[H]/N=C(/N)SCCCC#N.
What is the InChIKey of 2-cyanoethyl carbamimidothioate;3-cyanopropyl carbamimidothioate?
The InChIKey is AOFKNKHYNGDRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3S.C4H7N3S/c6-3-1-2-4-9-5(7)8;5-2-1-3-8-4(6)7/h1-2,4H2,(H3,7,8);1,3H2,(H3,6,7).
What are the key properties of 2-cyanoethyl carbamimidothioate;3-cyanopropyl carbamimidothioate?
2-cyanoethyl carbamimidothioate;3-cyanopropyl carbamimidothioate has a molecular weight of 272.40 g/mol, XLogP of 1.44, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl carbamimidothioate;3-cyanopropyl carbamimidothioate is sourced from PubChem (CID 137378473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).