[(E)-3-phenylprop-2-enyl] N-(diaminomethylidene)carbamimidothioate

C11H14N4S — CID 11995624

IUPAC[(E)-3-phenylprop-2-enyl] N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(/N=C(N)N)SC/C=C/c1ccccc1
InChIInChI=1S/C11H14N4S/c12-10(13)15-11(14)16-8-4-7-9-5-2-1-3-6-9/h1-7H,8H2,(H5,12,13,14,15)/b7-4+
InChIKeyMUGIKROBCUVWCS-QPJJXVBHSA-N
MW234.33 g/mol
LogP1.64
Rot. Bonds3

About [(E)-3-phenylprop-2-enyl] N-(diaminomethylidene)carbamimidothioate

[(E)-3-phenylprop-2-enyl] N-(diaminomethylidene)carbamimidothioate (PubChem CID 11995624) has the molecular formula C11H14N4S and a molecular weight of 234.33 g/mol. Its IUPAC name is [(E)-3-phenylprop-2-enyl] N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Name[(E)-3-phenylprop-2-enyl] N-(diaminomethylidene)carbamimidothioate
PubChem CID11995624
Molecular FormulaC11H14N4S
Molecular Weight234.33 g/mol
Exact Mass234.09
IUPAC Name[(E)-3-phenylprop-2-enyl] N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(/N=C(N)N)SC/C=C/c1ccccc1
InChIInChI=1S/C11H14N4S/c12-10(13)15-11(14)16-8-4-7-9-5-2-1-3-6-9/h1-7H,8H2,(H5,12,13,14,15)/b7-4+
InChIKeyMUGIKROBCUVWCS-QPJJXVBHSA-N
XLogP1.64
TPSA88.25 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.33
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(E)-3-phenylprop-2-enyl] N-(diaminomethylidene)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 [(E)-3-phenylprop-2-enyl] N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of [(E)-3-phenylprop-2-enyl] N-(diaminomethylidene)carbamimidothioate (CID 11995624) is [(E)-3-phenylprop-2-enyl] N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for [(E)-3-phenylprop-2-enyl] N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for [(E)-3-phenylprop-2-enyl] N-(diaminomethylidene)carbamimidothioate is [H]/N=C(/N=C(N)N)SC/C=C/c1ccccc1.
What is the InChIKey of [(E)-3-phenylprop-2-enyl] N-(diaminomethylidene)carbamimidothioate?
The InChIKey is MUGIKROBCUVWCS-QPJJXVBHSA-N. The full InChI is InChI=1S/C11H14N4S/c12-10(13)15-11(14)16-8-4-7-9-5-2-1-3-6-9/h1-7H,8H2,(H5,12,13,14,15)/b7-4+.
What are the key properties of [(E)-3-phenylprop-2-enyl] N-(diaminomethylidene)carbamimidothioate?
[(E)-3-phenylprop-2-enyl] N-(diaminomethylidene)carbamimidothioate has a molecular weight of 234.33 g/mol, XLogP of 1.64, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-phenylprop-2-enyl] N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 11995624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).