[(E)-[1-(4-chlorophenyl)triazol-4-yl]methylideneamino]thiourea

C10H9ClN6S — CID 171345817

IUPAC[(E)-[1-(4-chlorophenyl)triazol-4-yl]methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1cn(-c2ccc(Cl)cc2)nn1
InChIInChI=1S/C10H9ClN6S/c11-7-1-3-9(4-2-7)17-6-8(14-16-17)5-13-15-10(12)18/h1-6H,(H3,12,15,18)/b13-5+
InChIKeyVILZBDOTKNLUFA-WLRTZDKTSA-N
MW280.74 g/mol
LogP1.09
Rot. Bonds3

About [(E)-[1-(4-chlorophenyl)triazol-4-yl]methylideneamino]thiourea

[(E)-[1-(4-chlorophenyl)triazol-4-yl]methylideneamino]thiourea (PubChem CID 171345817) has the molecular formula C10H9ClN6S and a molecular weight of 280.74 g/mol. Its IUPAC name is [(E)-[1-(4-chlorophenyl)triazol-4-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-[1-(4-chlorophenyl)triazol-4-yl]methylideneamino]thiourea
PubChem CID171345817
Molecular FormulaC10H9ClN6S
Molecular Weight280.74 g/mol
Exact Mass280.03
IUPAC Name[(E)-[1-(4-chlorophenyl)triazol-4-yl]methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1cn(-c2ccc(Cl)cc2)nn1
InChIInChI=1S/C10H9ClN6S/c11-7-1-3-9(4-2-7)17-6-8(14-16-17)5-13-15-10(12)18/h1-6H,(H3,12,15,18)/b13-5+
InChIKeyVILZBDOTKNLUFA-WLRTZDKTSA-N
XLogP1.09
TPSA81.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.74
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of [(E)-[1-(4-chlorophenyl)triazol-4-yl]methylideneamino]thiourea?
The IUPAC name of [(E)-[1-(4-chlorophenyl)triazol-4-yl]methylideneamino]thiourea (CID 171345817) is [(E)-[1-(4-chlorophenyl)triazol-4-yl]methylideneamino]thiourea.
What is the SMILES notation for [(E)-[1-(4-chlorophenyl)triazol-4-yl]methylideneamino]thiourea?
The canonical SMILES for [(E)-[1-(4-chlorophenyl)triazol-4-yl]methylideneamino]thiourea is NC(=S)N/N=C/c1cn(-c2ccc(Cl)cc2)nn1.
What is the InChIKey of [(E)-[1-(4-chlorophenyl)triazol-4-yl]methylideneamino]thiourea?
The InChIKey is VILZBDOTKNLUFA-WLRTZDKTSA-N. The full InChI is InChI=1S/C10H9ClN6S/c11-7-1-3-9(4-2-7)17-6-8(14-16-17)5-13-15-10(12)18/h1-6H,(H3,12,15,18)/b13-5+.
What are the key properties of [(E)-[1-(4-chlorophenyl)triazol-4-yl]methylideneamino]thiourea?
[(E)-[1-(4-chlorophenyl)triazol-4-yl]methylideneamino]thiourea has a molecular weight of 280.74 g/mol, XLogP of 1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-(4-chlorophenyl)triazol-4-yl]methylideneamino]thiourea is sourced from PubChem (CID 171345817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).