[(E)-[(4-chlorophenyl)-pyridin-2-ylmethylidene]amino]thiourea

C13H11ClN4S — CID 54757136

IUPAC[(E)-[(4-chlorophenyl)-pyridin-2-ylmethylidene]amino]thiourea
SMILESNC(=S)N/N=C(\c1ccc(Cl)cc1)c1ccccn1
InChIInChI=1S/C13H11ClN4S/c14-10-6-4-9(5-7-10)12(17-18-13(15)19)11-3-1-2-8-16-11/h1-8H,(H3,15,18,19)/b17-12+
InChIKeyUCJHHOJZALJYHV-SFQUDFHCSA-N
MW290.78 g/mol
LogP2.32
Rot. Bonds3

About [(E)-[(4-chlorophenyl)-pyridin-2-ylmethylidene]amino]thiourea

[(E)-[(4-chlorophenyl)-pyridin-2-ylmethylidene]amino]thiourea (PubChem CID 54757136) has the molecular formula C13H11ClN4S and a molecular weight of 290.78 g/mol. Its IUPAC name is [(E)-[(4-chlorophenyl)-pyridin-2-ylmethylidene]amino]thiourea.

Molecular Properties

Compound Name[(E)-[(4-chlorophenyl)-pyridin-2-ylmethylidene]amino]thiourea
PubChem CID54757136
Molecular FormulaC13H11ClN4S
Molecular Weight290.78 g/mol
Exact Mass290.04
IUPAC Name[(E)-[(4-chlorophenyl)-pyridin-2-ylmethylidene]amino]thiourea
SMILESNC(=S)N/N=C(\c1ccc(Cl)cc1)c1ccccn1
InChIInChI=1S/C13H11ClN4S/c14-10-6-4-9(5-7-10)12(17-18-13(15)19)11-3-1-2-8-16-11/h1-8H,(H3,15,18,19)/b17-12+
InChIKeyUCJHHOJZALJYHV-SFQUDFHCSA-N
XLogP2.32
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.78
LogP ≤ 52.32
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

(+-)-Chlorpheniramine
CID 2725
Dexchlorpheniramine
CID 33036
Hydrazinecarbothioamide, 2-(1-(3-pyridinyl)ethylidene)-, (E)-
CID 5743115
(-)-Chlorpheniramine
CID 716121
1-(2-Chlorophenyl)-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 3005038
2-(4'-Chlorobenzyl)pyridine
CID 78054
alpha-(4-Chlorophenyl)-2-pyridineacetonitrile
CID 99025
(E)-methyl 2-(phenyl(pyridin-2-yl)methylene)hydrazinecarbodithioate
CID 5406315
2-(P-Chlorostyryl)pyridine
CID 219326
5-(4-chlorophenyl)-4-(pyridin-3-yl)-4H-1,2,4-triazole-3-thiol
CID 2725868
2-(1-Isoquinolinylmethylene)hydrazinecarbothioamide
CID 5874389
4-((2,6-Dichlorobenzylidene)amino)-5-(2-pyridinyl)-4H-1,2,4-triazole-3-thiol
CID 6879525

Frequently Asked Questions

What is the IUPAC name of [(E)-[(4-chlorophenyl)-pyridin-2-ylmethylidene]amino]thiourea?
The IUPAC name of [(E)-[(4-chlorophenyl)-pyridin-2-ylmethylidene]amino]thiourea (CID 54757136) is [(E)-[(4-chlorophenyl)-pyridin-2-ylmethylidene]amino]thiourea.
What is the SMILES notation for [(E)-[(4-chlorophenyl)-pyridin-2-ylmethylidene]amino]thiourea?
The canonical SMILES for [(E)-[(4-chlorophenyl)-pyridin-2-ylmethylidene]amino]thiourea is NC(=S)N/N=C(\c1ccc(Cl)cc1)c1ccccn1.
What is the InChIKey of [(E)-[(4-chlorophenyl)-pyridin-2-ylmethylidene]amino]thiourea?
The InChIKey is UCJHHOJZALJYHV-SFQUDFHCSA-N. The full InChI is InChI=1S/C13H11ClN4S/c14-10-6-4-9(5-7-10)12(17-18-13(15)19)11-3-1-2-8-16-11/h1-8H,(H3,15,18,19)/b17-12+.
What are the key properties of [(E)-[(4-chlorophenyl)-pyridin-2-ylmethylidene]amino]thiourea?
[(E)-[(4-chlorophenyl)-pyridin-2-ylmethylidene]amino]thiourea has a molecular weight of 290.78 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(4-chlorophenyl)-pyridin-2-ylmethylidene]amino]thiourea is sourced from PubChem (CID 54757136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).