[[4-(6-chloro-5-fluoro-3-pyridinyl)phenyl]methylideneamino]thiourea

C13H10ClFN4S — CID 168535926

IUPAC[[4-(6-chloro-5-fluoro-3-pyridinyl)phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(-c2cnc(Cl)c(F)c2)cc1
InChIInChI=1S/C13H10ClFN4S/c14-12-11(15)5-10(7-17-12)9-3-1-8(2-4-9)6-18-19-13(16)20/h1-7H,(H3,16,19,20)
InChIKeyOVBYVUDHDORCDB-UHFFFAOYSA-N
MW308.77 g/mol
LogP2.71
Rot. Bonds3

About [[4-(6-chloro-5-fluoro-3-pyridinyl)phenyl]methylideneamino]thiourea

[[4-(6-chloro-5-fluoro-3-pyridinyl)phenyl]methylideneamino]thiourea (PubChem CID 168535926) has the molecular formula C13H10ClFN4S and a molecular weight of 308.77 g/mol. Its IUPAC name is [[4-(6-chloro-5-fluoro-3-pyridinyl)phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[4-(6-chloro-5-fluoro-3-pyridinyl)phenyl]methylideneamino]thiourea
PubChem CID168535926
Molecular FormulaC13H10ClFN4S
Molecular Weight308.77 g/mol
Exact Mass308.03
IUPAC Name[[4-(6-chloro-5-fluoro-3-pyridinyl)phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(-c2cnc(Cl)c(F)c2)cc1
InChIInChI=1S/C13H10ClFN4S/c14-12-11(15)5-10(7-17-12)9-3-1-8(2-4-9)6-18-19-13(16)20/h1-7H,(H3,16,19,20)
InChIKeyOVBYVUDHDORCDB-UHFFFAOYSA-N
XLogP2.71
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [[4-(6-chloro-5-fluoro-3-pyridinyl)phenyl]methylideneamino]thiourea with MolForge

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Related Compounds

benzene;[(E)-(4-chlorophenyl)methylideneamino]thiourea;chlororuthenium(1+)
CID 86574279
[(E)-(4-phenylphenyl)methylideneamino]thiourea;hydrate
CID 139078865
4-(6-chloro-5-fluoro-3-pyridinyl)benzaldehyde
CID 118798759
[[4-(4-chloro-3-fluorophenyl)phenyl]methylideneamino]urea
CID 168533832
[(4-pyrimidin-4-ylphenyl)methylideneamino]thiourea
CID 168535993
[(4-chloroquinazolin-6-yl)methylideneamino]thiourea
CID 168536461
[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 168535210
[[4-[4-(trifluoromethyl)-2-pyridinyl]phenyl]methylideneamino]thiourea
CID 168536237
[(5-chloro-2-fluorophenyl)methylideneamino]thiourea
CID 168534129
[(3-fluoro-4-phenylphenyl)methylideneamino]thiourea
CID 168534334
[[4-[6-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]phenyl]methylideneamino]thiourea
CID 76572597
[(E)-(4-formylphenyl)methylideneamino]thiourea
CID 139086855

Frequently Asked Questions

What is the IUPAC name of [[4-(6-chloro-5-fluoro-3-pyridinyl)phenyl]methylideneamino]thiourea?
The IUPAC name of [[4-(6-chloro-5-fluoro-3-pyridinyl)phenyl]methylideneamino]thiourea (CID 168535926) is [[4-(6-chloro-5-fluoro-3-pyridinyl)phenyl]methylideneamino]thiourea.
What is the SMILES notation for [[4-(6-chloro-5-fluoro-3-pyridinyl)phenyl]methylideneamino]thiourea?
The canonical SMILES for [[4-(6-chloro-5-fluoro-3-pyridinyl)phenyl]methylideneamino]thiourea is NC(=S)NN=Cc1ccc(-c2cnc(Cl)c(F)c2)cc1.
What is the InChIKey of [[4-(6-chloro-5-fluoro-3-pyridinyl)phenyl]methylideneamino]thiourea?
The InChIKey is OVBYVUDHDORCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN4S/c14-12-11(15)5-10(7-17-12)9-3-1-8(2-4-9)6-18-19-13(16)20/h1-7H,(H3,16,19,20).
What are the key properties of [[4-(6-chloro-5-fluoro-3-pyridinyl)phenyl]methylideneamino]thiourea?
[[4-(6-chloro-5-fluoro-3-pyridinyl)phenyl]methylideneamino]thiourea has a molecular weight of 308.77 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(6-chloro-5-fluoro-3-pyridinyl)phenyl]methylideneamino]thiourea is sourced from PubChem (CID 168535926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).