1-amino-3-(2-cyanoethyl)thiourea

C4H8N4S — CID 55280354

IUPAC1-amino-3-(2-cyanoethyl)thiourea
SMILESN#CCCNC(=S)NN
InChIInChI=1S/C4H8N4S/c5-2-1-3-7-4(9)8-6/h1,3,6H2,(H2,7,8,9)
InChIKeyIVDGPASIPOOXNV-UHFFFAOYSA-N
MW144.20 g/mol
LogP-0.76
Rot. Bonds2

About 1-amino-3-(2-cyanoethyl)thiourea

1-amino-3-(2-cyanoethyl)thiourea (PubChem CID 55280354) has the molecular formula C4H8N4S and a molecular weight of 144.20 g/mol. Its IUPAC name is 1-amino-3-(2-cyanoethyl)thiourea.

Molecular Properties

Compound Name1-amino-3-(2-cyanoethyl)thiourea
PubChem CID55280354
Molecular FormulaC4H8N4S
Molecular Weight144.20 g/mol
Exact Mass144.05
IUPAC Name1-amino-3-(2-cyanoethyl)thiourea
SMILESN#CCCNC(=S)NN
InChIInChI=1S/C4H8N4S/c5-2-1-3-7-4(9)8-6/h1,3,6H2,(H2,7,8,9)
InChIKeyIVDGPASIPOOXNV-UHFFFAOYSA-N
XLogP-0.76
TPSA73.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.20
LogP ≤ 5-0.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-amino-3-(2-cyanoethyl)thiourea 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 1-amino-3-(2-cyanoethyl)thiourea?
The IUPAC name of 1-amino-3-(2-cyanoethyl)thiourea (CID 55280354) is 1-amino-3-(2-cyanoethyl)thiourea.
What is the SMILES notation for 1-amino-3-(2-cyanoethyl)thiourea?
The canonical SMILES for 1-amino-3-(2-cyanoethyl)thiourea is N#CCCNC(=S)NN.
What is the InChIKey of 1-amino-3-(2-cyanoethyl)thiourea?
The InChIKey is IVDGPASIPOOXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N4S/c5-2-1-3-7-4(9)8-6/h1,3,6H2,(H2,7,8,9).
What are the key properties of 1-amino-3-(2-cyanoethyl)thiourea?
1-amino-3-(2-cyanoethyl)thiourea has a molecular weight of 144.20 g/mol, XLogP of -0.76, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(2-cyanoethyl)thiourea is sourced from PubChem (CID 55280354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).