1-(2,4-difluorophenyl)-3-[(Z)-pyridin-4-ylmethylideneamino]thiourea

C13H10F2N4S — CID 27484864

IUPAC1-(2,4-difluorophenyl)-3-[(Z)-pyridin-4-ylmethylideneamino]thiourea
SMILESFc1ccc(NC(=S)N/N=C\c2ccncc2)c(F)c1
InChIInChI=1S/C13H10F2N4S/c14-10-1-2-12(11(15)7-10)18-13(20)19-17-8-9-3-5-16-6-4-9/h1-8H,(H2,18,19,20)/b17-8-
InChIKeyHTZDTFARDRGVMO-IUXPMGMMSA-N
MW292.31 g/mol
LogP2.68
Rot. Bonds3

About 1-(2,4-difluorophenyl)-3-[(Z)-pyridin-4-ylmethylideneamino]thiourea

1-(2,4-difluorophenyl)-3-[(Z)-pyridin-4-ylmethylideneamino]thiourea (PubChem CID 27484864) has the molecular formula C13H10F2N4S and a molecular weight of 292.31 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[(Z)-pyridin-4-ylmethylideneamino]thiourea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-[(Z)-pyridin-4-ylmethylideneamino]thiourea
PubChem CID27484864
Molecular FormulaC13H10F2N4S
Molecular Weight292.31 g/mol
Exact Mass292.06
IUPAC Name1-(2,4-difluorophenyl)-3-[(Z)-pyridin-4-ylmethylideneamino]thiourea
SMILESFc1ccc(NC(=S)N/N=C\c2ccncc2)c(F)c1
InChIInChI=1S/C13H10F2N4S/c14-10-1-2-12(11(15)7-10)18-13(20)19-17-8-9-3-5-16-6-4-9/h1-8H,(H2,18,19,20)/b17-8-
InChIKeyHTZDTFARDRGVMO-IUXPMGMMSA-N
XLogP2.68
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 52.68
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'}

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Related Compounds

1-(2,4-difluorophenyl)-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 17337728
1-(2,4-dichlorophenyl)-3-[(Z)-(4-fluorophenyl)methylideneamino]thiourea
CID 5424582
1-[(Z)-pyridin-4-ylmethylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 7949163
1-amino-3-[(E)-pyridin-4-ylmethylideneamino]thiourea
CID 55280342
1-methyl-3-(pyridin-4-ylmethylideneamino)thiourea
CID 4109336
1-(3,4-dimethoxyphenyl)-3-(pyridin-4-ylmethylideneamino)thiourea
CID 5110693
1-(2,4-difluorophenyl)-3-methylthiourea
CID 2729992
[(E)-pyridin-4-ylmethylideneamino]thiourea
CID 6433252
N-(4-fluorophenyl)-N'-[(Z)-pyridin-4-ylmethylideneamino]oxamide
CID 6019949
1-(3-chloro-4-fluorophenyl)-3-[(E)-(4-chlorophenyl)methylideneamino]thiourea
CID 11371268
[(E)-pyridin-4-ylmethylideneamino]carbamic acid
CID 19830229
1-prop-2-enyl-3-[(E)-pyridin-4-ylmethylideneamino]thiourea
CID 7694999

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-[(Z)-pyridin-4-ylmethylideneamino]thiourea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-[(Z)-pyridin-4-ylmethylideneamino]thiourea (CID 27484864) is 1-(2,4-difluorophenyl)-3-[(Z)-pyridin-4-ylmethylideneamino]thiourea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[(Z)-pyridin-4-ylmethylideneamino]thiourea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-[(Z)-pyridin-4-ylmethylideneamino]thiourea is Fc1ccc(NC(=S)N/N=C\c2ccncc2)c(F)c1.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-[(Z)-pyridin-4-ylmethylideneamino]thiourea?
The InChIKey is HTZDTFARDRGVMO-IUXPMGMMSA-N. The full InChI is InChI=1S/C13H10F2N4S/c14-10-1-2-12(11(15)7-10)18-13(20)19-17-8-9-3-5-16-6-4-9/h1-8H,(H2,18,19,20)/b17-8-.
What are the key properties of 1-(2,4-difluorophenyl)-3-[(Z)-pyridin-4-ylmethylideneamino]thiourea?
1-(2,4-difluorophenyl)-3-[(Z)-pyridin-4-ylmethylideneamino]thiourea has a molecular weight of 292.31 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-[(Z)-pyridin-4-ylmethylideneamino]thiourea is sourced from PubChem (CID 27484864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).