3-amino-2-cyanoprop-2-enethioamide

C4H5N3S — CID 88527340

IUPAC3-amino-2-cyanoprop-2-enethioamide
SMILESN#CC(=CN)C(N)=S
InChIInChI=1S/C4H5N3S/c5-1-3(2-6)4(7)8/h1H,5H2,(H2,7,8)
InChIKeyQBAIHDJDDZWMEN-UHFFFAOYSA-N
MW127.17 g/mol
LogP-0.36
Rot. Bonds1

About 3-amino-2-cyanoprop-2-enethioamide

3-amino-2-cyanoprop-2-enethioamide (PubChem CID 88527340) has the molecular formula C4H5N3S and a molecular weight of 127.17 g/mol. Its IUPAC name is 3-amino-2-cyanoprop-2-enethioamide.

Molecular Properties

Compound Name3-amino-2-cyanoprop-2-enethioamide
PubChem CID88527340
Molecular FormulaC4H5N3S
Molecular Weight127.17 g/mol
Exact Mass127.02
IUPAC Name3-amino-2-cyanoprop-2-enethioamide
SMILESN#CC(=CN)C(N)=S
InChIInChI=1S/C4H5N3S/c5-1-3(2-6)4(7)8/h1H,5H2,(H2,7,8)
InChIKeyQBAIHDJDDZWMEN-UHFFFAOYSA-N
XLogP-0.36
TPSA75.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.17
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-amino-2-cyanoprop-2-enethioamide 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 3-amino-2-cyanoprop-2-enethioamide?
The IUPAC name of 3-amino-2-cyanoprop-2-enethioamide (CID 88527340) is 3-amino-2-cyanoprop-2-enethioamide.
What is the SMILES notation for 3-amino-2-cyanoprop-2-enethioamide?
The canonical SMILES for 3-amino-2-cyanoprop-2-enethioamide is N#CC(=CN)C(N)=S.
What is the InChIKey of 3-amino-2-cyanoprop-2-enethioamide?
The InChIKey is QBAIHDJDDZWMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3S/c5-1-3(2-6)4(7)8/h1H,5H2,(H2,7,8).
What are the key properties of 3-amino-2-cyanoprop-2-enethioamide?
3-amino-2-cyanoprop-2-enethioamide has a molecular weight of 127.17 g/mol, XLogP of -0.36, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-cyanoprop-2-enethioamide is sourced from PubChem (CID 88527340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).