[(E)-[2-(4-fluoroanilino)-1-phenyl-2-sulfanylideneethylidene]amino]urea

C15H13FN4OS — CID 95240440

IUPAC[(E)-[2-(4-fluoroanilino)-1-phenyl-2-sulfanylideneethylidene]amino]urea
SMILESNC(=O)N/N=C(/C(=S)Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C15H13FN4OS/c16-11-6-8-12(9-7-11)18-14(22)13(19-20-15(17)21)10-4-2-1-3-5-10/h1-9H,(H,18,22)(H3,17,20,21)/b19-13+
InChIKeyQHAWMDWPWJRQJW-CPNJWEJPSA-N
MW316.36 g/mol
LogP2.64
Rot. Bonds4

About [(E)-[2-(4-fluoroanilino)-1-phenyl-2-sulfanylideneethylidene]amino]urea

[(E)-[2-(4-fluoroanilino)-1-phenyl-2-sulfanylideneethylidene]amino]urea (PubChem CID 95240440) has the molecular formula C15H13FN4OS and a molecular weight of 316.36 g/mol. Its IUPAC name is [(E)-[2-(4-fluoroanilino)-1-phenyl-2-sulfanylideneethylidene]amino]urea.

Molecular Properties

Compound Name[(E)-[2-(4-fluoroanilino)-1-phenyl-2-sulfanylideneethylidene]amino]urea
PubChem CID95240440
Molecular FormulaC15H13FN4OS
Molecular Weight316.36 g/mol
Exact Mass316.08
IUPAC Name[(E)-[2-(4-fluoroanilino)-1-phenyl-2-sulfanylideneethylidene]amino]urea
SMILESNC(=O)N/N=C(/C(=S)Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C15H13FN4OS/c16-11-6-8-12(9-7-11)18-14(22)13(19-20-15(17)21)10-4-2-1-3-5-10/h1-9H,(H,18,22)(H3,17,20,21)/b19-13+
InChIKeyQHAWMDWPWJRQJW-CPNJWEJPSA-N
XLogP2.64
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.64
H-Bond Donors ≤ 53
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'}

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Related Compounds

N-(4-bromophenyl)-2-(carbamothioylhydrazinylidene)-2-phenylethanethioamide
CID 75541883
1-(benzenecarbonothioyl)-3-(4-fluorophenyl)urea
CID 972849
[(2-oxo-1,2-diphenylethylidene)amino] N-(4-fluorophenyl)carbamate
CID 4279498
[[2-(carbamoylhydrazinylidene)-1-phenylethylidene]amino]urea
CID 6803115
(2Z)-2-amino-2-[(4-fluorophenyl)hydrazinylidene]-N-phenylacetamide
CID 134920026
[(E)-[1-(4-methylanilino)-1-sulfanylidenepropan-2-ylidene]amino]urea
CID 95240430
N-(4-carbamothioylphenyl)-4-fluorobenzamide
CID 24710557
N-[(E)-(2-oxo-1,2-diphenylethylidene)amino]benzenecarbothioamide
CID 56697878
4-benzoyl-N-(4-fluorophenyl)benzamide
CID 2315903
N-(4-fluorophenyl)-2-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-sulfanylideneacetamide
CID 136625821
(2Z)-N-methyl-2-phenyl-2-(phenylcarbamothioylhydrazinylidene)acetamide
CID 89330128
N-(4-fluorophenyl)-N'-[(E)-1-phenylpropylideneamino]butanediamide
CID 7534633

Frequently Asked Questions

What is the IUPAC name of [(E)-[2-(4-fluoroanilino)-1-phenyl-2-sulfanylideneethylidene]amino]urea?
The IUPAC name of [(E)-[2-(4-fluoroanilino)-1-phenyl-2-sulfanylideneethylidene]amino]urea (CID 95240440) is [(E)-[2-(4-fluoroanilino)-1-phenyl-2-sulfanylideneethylidene]amino]urea.
What is the SMILES notation for [(E)-[2-(4-fluoroanilino)-1-phenyl-2-sulfanylideneethylidene]amino]urea?
The canonical SMILES for [(E)-[2-(4-fluoroanilino)-1-phenyl-2-sulfanylideneethylidene]amino]urea is NC(=O)N/N=C(/C(=S)Nc1ccc(F)cc1)c1ccccc1.
What is the InChIKey of [(E)-[2-(4-fluoroanilino)-1-phenyl-2-sulfanylideneethylidene]amino]urea?
The InChIKey is QHAWMDWPWJRQJW-CPNJWEJPSA-N. The full InChI is InChI=1S/C15H13FN4OS/c16-11-6-8-12(9-7-11)18-14(22)13(19-20-15(17)21)10-4-2-1-3-5-10/h1-9H,(H,18,22)(H3,17,20,21)/b19-13+.
What are the key properties of [(E)-[2-(4-fluoroanilino)-1-phenyl-2-sulfanylideneethylidene]amino]urea?
[(E)-[2-(4-fluoroanilino)-1-phenyl-2-sulfanylideneethylidene]amino]urea has a molecular weight of 316.36 g/mol, XLogP of 2.64, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[2-(4-fluoroanilino)-1-phenyl-2-sulfanylideneethylidene]amino]urea is sourced from PubChem (CID 95240440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).