1-(4-fluoro-2-methylphenyl)-3-(thiophen-2-ylmethylideneamino)thiourea

C13H12FN3S2 — CID 2731812

IUPAC1-(4-fluoro-2-methylphenyl)-3-(thiophen-2-ylmethylideneamino)thiourea
SMILESCc1cc(F)ccc1NC(=S)NN=Cc1cccs1
InChIInChI=1S/C13H12FN3S2/c1-9-7-10(14)4-5-12(9)16-13(18)17-15-8-11-3-2-6-19-11/h2-8H,1H3,(H2,16,17,18)
InChIKeyBAENSGCULAMYOX-UHFFFAOYSA-N
MW293.39 g/mol
LogP3.52
Rot. Bonds3

About 1-(4-fluoro-2-methylphenyl)-3-(thiophen-2-ylmethylideneamino)thiourea

1-(4-fluoro-2-methylphenyl)-3-(thiophen-2-ylmethylideneamino)thiourea (PubChem CID 2731812) has the molecular formula C13H12FN3S2 and a molecular weight of 293.39 g/mol. Its IUPAC name is 1-(4-fluoro-2-methylphenyl)-3-(thiophen-2-ylmethylideneamino)thiourea.

Molecular Properties

Compound Name1-(4-fluoro-2-methylphenyl)-3-(thiophen-2-ylmethylideneamino)thiourea
PubChem CID2731812
Molecular FormulaC13H12FN3S2
Molecular Weight293.39 g/mol
Exact Mass293.05
IUPAC Name1-(4-fluoro-2-methylphenyl)-3-(thiophen-2-ylmethylideneamino)thiourea
SMILESCc1cc(F)ccc1NC(=S)NN=Cc1cccs1
InChIInChI=1S/C13H12FN3S2/c1-9-7-10(14)4-5-12(9)16-13(18)17-15-8-11-3-2-6-19-11/h2-8H,1H3,(H2,16,17,18)
InChIKeyBAENSGCULAMYOX-UHFFFAOYSA-N
XLogP3.52
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(4-fluoro-2-methylphenyl)-3-(thiophen-2-ylmethylideneamino)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-(4-fluoro-2-methylphenyl)-3-(thiophen-2-ylmethylideneamino)thiourea?
The IUPAC name of 1-(4-fluoro-2-methylphenyl)-3-(thiophen-2-ylmethylideneamino)thiourea (CID 2731812) is 1-(4-fluoro-2-methylphenyl)-3-(thiophen-2-ylmethylideneamino)thiourea.
What is the SMILES notation for 1-(4-fluoro-2-methylphenyl)-3-(thiophen-2-ylmethylideneamino)thiourea?
The canonical SMILES for 1-(4-fluoro-2-methylphenyl)-3-(thiophen-2-ylmethylideneamino)thiourea is Cc1cc(F)ccc1NC(=S)NN=Cc1cccs1.
What is the InChIKey of 1-(4-fluoro-2-methylphenyl)-3-(thiophen-2-ylmethylideneamino)thiourea?
The InChIKey is BAENSGCULAMYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3S2/c1-9-7-10(14)4-5-12(9)16-13(18)17-15-8-11-3-2-6-19-11/h2-8H,1H3,(H2,16,17,18).
What are the key properties of 1-(4-fluoro-2-methylphenyl)-3-(thiophen-2-ylmethylideneamino)thiourea?
1-(4-fluoro-2-methylphenyl)-3-(thiophen-2-ylmethylideneamino)thiourea has a molecular weight of 293.39 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-methylphenyl)-3-(thiophen-2-ylmethylideneamino)thiourea is sourced from PubChem (CID 2731812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).