1-[(E)-(4-fluorophenyl)methylideneamino]-3-pyridin-3-ylsulfanylurea

C13H11FN4OS — CID 20845743

IUPAC1-[(E)-(4-fluorophenyl)methylideneamino]-3-pyridin-3-ylsulfanylurea
SMILESO=C(N/N=C/c1ccc(F)cc1)NSc1cccnc1
InChIInChI=1S/C13H11FN4OS/c14-11-5-3-10(4-6-11)8-16-17-13(19)18-20-12-2-1-7-15-9-12/h1-9H,(H2,17,18,19)/b16-8+
InChIKeyRZPPTYGQKXGAKQ-LZYBPNLTSA-N
MW290.32 g/mol
LogP2.56
Rot. Bonds4

About 1-[(E)-(4-fluorophenyl)methylideneamino]-3-pyridin-3-ylsulfanylurea

1-[(E)-(4-fluorophenyl)methylideneamino]-3-pyridin-3-ylsulfanylurea (PubChem CID 20845743) has the molecular formula C13H11FN4OS and a molecular weight of 290.32 g/mol. Its IUPAC name is 1-[(E)-(4-fluorophenyl)methylideneamino]-3-pyridin-3-ylsulfanylurea.

Molecular Properties

Compound Name1-[(E)-(4-fluorophenyl)methylideneamino]-3-pyridin-3-ylsulfanylurea
PubChem CID20845743
Molecular FormulaC13H11FN4OS
Molecular Weight290.32 g/mol
Exact Mass290.06
IUPAC Name1-[(E)-(4-fluorophenyl)methylideneamino]-3-pyridin-3-ylsulfanylurea
SMILESO=C(N/N=C/c1ccc(F)cc1)NSc1cccnc1
InChIInChI=1S/C13H11FN4OS/c14-11-5-3-10(4-6-11)8-16-17-13(19)18-20-12-2-1-7-15-9-12/h1-9H,(H2,17,18,19)/b16-8+
InChIKeyRZPPTYGQKXGAKQ-LZYBPNLTSA-N
XLogP2.56
TPSA66.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-(4-fluorophenyl)methylideneamino]-3-pyridin-2-ylsulfanylurea
CID 20845484
1-[(Z)-(4-fluorophenyl)methylideneamino]-3-[(4-fluorophenyl)methylideneamino]urea
CID 5383880
1-propylsulfanyl-3-[(E)-pyridin-3-ylmethylideneamino]urea
CID 20845570
N-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]pyridine-3-carboxamide
CID 126111355
4-fluoro-N-[(E)-(4-fluorophenyl)methylideneamino]benzamide
CID 5333155
4-fluoro-N-[(Z)-(4-fluorophenyl)methylideneamino]benzamide
CID 5394348
1-[(Z)-pyridin-4-ylmethylideneamino]-3-[(E)-pyridin-4-ylmethylideneamino]urea
CID 54600785
N-[(4-fluorophenyl)methylideneamino]benzamide
CID 724426
N-[(E)-(4-cyanophenyl)methylideneamino]pyridine-3-carboxamide
CID 6895632
N-(4-fluorophenyl)-N'-[(Z)-pyridin-4-ylmethylideneamino]oxamide
CID 6019949
N-[[3-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl]methylideneamino]pyridine-3-carboxamide
CID 1379516
5-bromo-N-[(Z)-(4-fluorophenyl)methylideneamino]pyridine-3-carboxamide
CID 6311396

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(4-fluorophenyl)methylideneamino]-3-pyridin-3-ylsulfanylurea?
The IUPAC name of 1-[(E)-(4-fluorophenyl)methylideneamino]-3-pyridin-3-ylsulfanylurea (CID 20845743) is 1-[(E)-(4-fluorophenyl)methylideneamino]-3-pyridin-3-ylsulfanylurea.
What is the SMILES notation for 1-[(E)-(4-fluorophenyl)methylideneamino]-3-pyridin-3-ylsulfanylurea?
The canonical SMILES for 1-[(E)-(4-fluorophenyl)methylideneamino]-3-pyridin-3-ylsulfanylurea is O=C(N/N=C/c1ccc(F)cc1)NSc1cccnc1.
What is the InChIKey of 1-[(E)-(4-fluorophenyl)methylideneamino]-3-pyridin-3-ylsulfanylurea?
The InChIKey is RZPPTYGQKXGAKQ-LZYBPNLTSA-N. The full InChI is InChI=1S/C13H11FN4OS/c14-11-5-3-10(4-6-11)8-16-17-13(19)18-20-12-2-1-7-15-9-12/h1-9H,(H2,17,18,19)/b16-8+.
What are the key properties of 1-[(E)-(4-fluorophenyl)methylideneamino]-3-pyridin-3-ylsulfanylurea?
1-[(E)-(4-fluorophenyl)methylideneamino]-3-pyridin-3-ylsulfanylurea has a molecular weight of 290.32 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(4-fluorophenyl)methylideneamino]-3-pyridin-3-ylsulfanylurea is sourced from PubChem (CID 20845743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).