[(E)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]ethylideneamino]thiourea

C12H13ClN6S — CID 162674166

IUPAC[(E)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]ethylideneamino]thiourea
SMILESC/C(=N\NC(N)=S)c1nnn(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C12H13ClN6S/c1-7(15-17-12(14)20)11-8(2)19(18-16-11)10-5-3-9(13)4-6-10/h3-6H,1-2H3,(H3,14,17,20)/b15-7+
InChIKeyQPJCESIQPGMTNL-VIZOYTHASA-N
MW308.80 g/mol
LogP1.79
Rot. Bonds3

About [(E)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]ethylideneamino]thiourea

[(E)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]ethylideneamino]thiourea (PubChem CID 162674166) has the molecular formula C12H13ClN6S and a molecular weight of 308.80 g/mol. Its IUPAC name is [(E)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]ethylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]ethylideneamino]thiourea
PubChem CID162674166
Molecular FormulaC12H13ClN6S
Molecular Weight308.80 g/mol
Exact Mass308.06
IUPAC Name[(E)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]ethylideneamino]thiourea
SMILESC/C(=N\NC(N)=S)c1nnn(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C12H13ClN6S/c1-7(15-17-12(14)20)11-8(2)19(18-16-11)10-5-3-9(13)4-6-10/h3-6H,1-2H3,(H3,14,17,20)/b15-7+
InChIKeyQPJCESIQPGMTNL-VIZOYTHASA-N
XLogP1.79
TPSA81.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.80
LogP ≤ 51.79
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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Related Compounds

[(E)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]ethylideneamino]urea
CID 162665087
[(E)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]ethylideneamino]thiourea
CID 162670199
4-((m-Chlorophenyl)azo)-3,5-dimethylthiopyrazole-1-carboxamide
CID 3034566
4-((p-Chlorophenyl)azo)-3,5-dimethylthiopyrazole-1-carboxamide
CID 3034567
[(E)-[1-(4-chlorophenyl)triazol-4-yl]methylideneamino]thiourea
CID 171345817
4-(4-chlorophenyl)-3-(5-methyl-2-phenyltriazol-4-yl)-1H-1,2,4-triazole-5-thione
CID 2797955
1-(4-Chloro-2-fluorophenyl)-4,5-dimethyltriazole
CID 58328330
1-(4-Chlorophenyl)-4-(difluoromethyl)-5-methyltriazole
CID 177125119
N-(4-chlorophenyl)-N-(1,3,5-trimethylpyrazole-4-yl)thiourea
CID 129734598
2-(4-Chlorophenyl)-3,4-dimethyl-2,6-dihydro-7h-pyrazolo[3,4-d]pyridazine-7-thione
CID 129739594
1-(1-(4-Chlorophenyl)-5-methyl-1h-1,2,3-triazol-4-yl)ethanone oxime
CID 145945624
4-Amino-5-[1-(3-chlorophenyl)-5-methyl-1h-1,2,3-triazol-4-yl]-4h-1,2,4-triazole-3-thiol
CID 172052474

Frequently Asked Questions

What is the IUPAC name of [(E)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]ethylideneamino]thiourea?
The IUPAC name of [(E)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]ethylideneamino]thiourea (CID 162674166) is [(E)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]ethylideneamino]thiourea.
What is the SMILES notation for [(E)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]ethylideneamino]thiourea?
The canonical SMILES for [(E)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]ethylideneamino]thiourea is C/C(=N\NC(N)=S)c1nnn(-c2ccc(Cl)cc2)c1C.
What is the InChIKey of [(E)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]ethylideneamino]thiourea?
The InChIKey is QPJCESIQPGMTNL-VIZOYTHASA-N. The full InChI is InChI=1S/C12H13ClN6S/c1-7(15-17-12(14)20)11-8(2)19(18-16-11)10-5-3-9(13)4-6-10/h3-6H,1-2H3,(H3,14,17,20)/b15-7+.
What are the key properties of [(E)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]ethylideneamino]thiourea?
[(E)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]ethylideneamino]thiourea has a molecular weight of 308.80 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]ethylideneamino]thiourea is sourced from PubChem (CID 162674166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).