1-[(4-fluorophenyl)methyl]-3-[(Z)-furan-2-ylmethylideneamino]thiourea

C13H12FN3OS — CID 8870289

IUPAC1-[(4-fluorophenyl)methyl]-3-[(Z)-furan-2-ylmethylideneamino]thiourea
SMILESFc1ccc(CNC(=S)N/N=C\c2ccco2)cc1
InChIInChI=1S/C13H12FN3OS/c14-11-5-3-10(4-6-11)8-15-13(19)17-16-9-12-2-1-7-18-12/h1-7,9H,8H2,(H2,15,17,19)/b16-9-
InChIKeyXCIIXLGAHATCBX-SXGWCWSVSA-N
MW277.32 g/mol
LogP2.42
Rot. Bonds4

About 1-[(4-fluorophenyl)methyl]-3-[(Z)-furan-2-ylmethylideneamino]thiourea

1-[(4-fluorophenyl)methyl]-3-[(Z)-furan-2-ylmethylideneamino]thiourea (PubChem CID 8870289) has the molecular formula C13H12FN3OS and a molecular weight of 277.32 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[(Z)-furan-2-ylmethylideneamino]thiourea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[(Z)-furan-2-ylmethylideneamino]thiourea
PubChem CID8870289
Molecular FormulaC13H12FN3OS
Molecular Weight277.32 g/mol
Exact Mass277.07
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[(Z)-furan-2-ylmethylideneamino]thiourea
SMILESFc1ccc(CNC(=S)N/N=C\c2ccco2)cc1
InChIInChI=1S/C13H12FN3OS/c14-11-5-3-10(4-6-11)8-15-13(19)17-16-9-12-2-1-7-18-12/h1-7,9H,8H2,(H2,15,17,19)/b16-9-
InChIKeyXCIIXLGAHATCBX-SXGWCWSVSA-N
XLogP2.42
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.42
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-fluorophenyl)methyl]-3-[(Z)-furan-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

Related Compounds

1-benzyl-3-[(Z)-furan-2-ylmethylideneamino]thiourea
CID 5415725
1-[(4-fluorophenyl)methyl]-3-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 8870395
1-[(4-fluorophenyl)methyl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
CID 8870189
1-[(Z)-furan-2-ylmethylideneamino]-3-methylthiourea
CID 5423286
1-[(4-fluorophenyl)methyl]-3-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]thiourea
CID 135776876
1-(furan-2-ylmethylideneamino)-3-(3-methoxypropyl)thiourea
CID 2826687
2-(4-fluoroanilino)-N-[(Z)-furan-2-ylmethylideneamino]acetamide
CID 5404241
(1E)-1-(furan-2-ylmethylidene)-3-[(E)-furan-2-ylmethylideneamino]thiourea
CID 127261639
2-(4-fluorophenoxy)-N-[(Z)-furan-2-ylmethylideneamino]acetamide
CID 5368979
[(E)-furan-2-ylmethylideneamino]carbamic acid
CID 23219991
1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]thiourea
CID 4533202
methyl N-[(E)-furan-2-ylmethylideneamino]carbamodithioate
CID 6185558

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[(Z)-furan-2-ylmethylideneamino]thiourea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[(Z)-furan-2-ylmethylideneamino]thiourea (CID 8870289) is 1-[(4-fluorophenyl)methyl]-3-[(Z)-furan-2-ylmethylideneamino]thiourea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[(Z)-furan-2-ylmethylideneamino]thiourea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[(Z)-furan-2-ylmethylideneamino]thiourea is Fc1ccc(CNC(=S)N/N=C\c2ccco2)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[(Z)-furan-2-ylmethylideneamino]thiourea?
The InChIKey is XCIIXLGAHATCBX-SXGWCWSVSA-N. The full InChI is InChI=1S/C13H12FN3OS/c14-11-5-3-10(4-6-11)8-15-13(19)17-16-9-12-2-1-7-18-12/h1-7,9H,8H2,(H2,15,17,19)/b16-9-.
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[(Z)-furan-2-ylmethylideneamino]thiourea?
1-[(4-fluorophenyl)methyl]-3-[(Z)-furan-2-ylmethylideneamino]thiourea has a molecular weight of 277.32 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[(Z)-furan-2-ylmethylideneamino]thiourea is sourced from PubChem (CID 8870289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).