1-prop-2-enyl-3-[[4-(thiadiazol-4-yl)phenyl]methyl]thiourea

C13H14N4S2 — CID 2739235

IUPAC1-prop-2-enyl-3-[[4-(thiadiazol-4-yl)phenyl]methyl]thiourea
SMILESC=CCNC(=S)NCc1ccc(-c2csnn2)cc1
InChIInChI=1S/C13H14N4S2/c1-2-7-14-13(18)15-8-10-3-5-11(6-4-10)12-9-19-17-16-12/h2-6,9H,1,7-8H2,(H2,14,15,18)
InChIKeyAJFLODCFPAYNIF-UHFFFAOYSA-N
MW290.42 g/mol
LogP2.36
Rot. Bonds5

About 1-prop-2-enyl-3-[[4-(thiadiazol-4-yl)phenyl]methyl]thiourea

1-prop-2-enyl-3-[[4-(thiadiazol-4-yl)phenyl]methyl]thiourea (PubChem CID 2739235) has the molecular formula C13H14N4S2 and a molecular weight of 290.42 g/mol. Its IUPAC name is 1-prop-2-enyl-3-[[4-(thiadiazol-4-yl)phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-prop-2-enyl-3-[[4-(thiadiazol-4-yl)phenyl]methyl]thiourea
PubChem CID2739235
Molecular FormulaC13H14N4S2
Molecular Weight290.42 g/mol
Exact Mass290.07
IUPAC Name1-prop-2-enyl-3-[[4-(thiadiazol-4-yl)phenyl]methyl]thiourea
SMILESC=CCNC(=S)NCc1ccc(-c2csnn2)cc1
InChIInChI=1S/C13H14N4S2/c1-2-7-14-13(18)15-8-10-3-5-11(6-4-10)12-9-19-17-16-12/h2-6,9H,1,7-8H2,(H2,14,15,18)
InChIKeyAJFLODCFPAYNIF-UHFFFAOYSA-N
XLogP2.36
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.42
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-prop-2-enyl-3-[[4-(thiadiazol-4-yl)phenyl]methyl]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-prop-2-enyl-3-[[4-(thiadiazol-4-yl)phenyl]methyl]thiourea?
The IUPAC name of 1-prop-2-enyl-3-[[4-(thiadiazol-4-yl)phenyl]methyl]thiourea (CID 2739235) is 1-prop-2-enyl-3-[[4-(thiadiazol-4-yl)phenyl]methyl]thiourea.
What is the SMILES notation for 1-prop-2-enyl-3-[[4-(thiadiazol-4-yl)phenyl]methyl]thiourea?
The canonical SMILES for 1-prop-2-enyl-3-[[4-(thiadiazol-4-yl)phenyl]methyl]thiourea is C=CCNC(=S)NCc1ccc(-c2csnn2)cc1.
What is the InChIKey of 1-prop-2-enyl-3-[[4-(thiadiazol-4-yl)phenyl]methyl]thiourea?
The InChIKey is AJFLODCFPAYNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4S2/c1-2-7-14-13(18)15-8-10-3-5-11(6-4-10)12-9-19-17-16-12/h2-6,9H,1,7-8H2,(H2,14,15,18).
What are the key properties of 1-prop-2-enyl-3-[[4-(thiadiazol-4-yl)phenyl]methyl]thiourea?
1-prop-2-enyl-3-[[4-(thiadiazol-4-yl)phenyl]methyl]thiourea has a molecular weight of 290.42 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enyl-3-[[4-(thiadiazol-4-yl)phenyl]methyl]thiourea is sourced from PubChem (CID 2739235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).