[(2-phenyltriazol-4-yl)methylideneamino]thiourea

C10H10N6S — CID 73010771

IUPAC[(2-phenyltriazol-4-yl)methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cnn(-c2ccccc2)n1
InChIInChI=1S/C10H10N6S/c11-10(17)14-12-6-8-7-13-16(15-8)9-4-2-1-3-5-9/h1-7H,(H3,11,14,17)
InChIKeyCKGXRYRHATWPKA-UHFFFAOYSA-N
MW246.30 g/mol
LogP0.43
Rot. Bonds3

About [(2-phenyltriazol-4-yl)methylideneamino]thiourea

[(2-phenyltriazol-4-yl)methylideneamino]thiourea (PubChem CID 73010771) has the molecular formula C10H10N6S and a molecular weight of 246.30 g/mol. Its IUPAC name is [(2-phenyltriazol-4-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(2-phenyltriazol-4-yl)methylideneamino]thiourea
PubChem CID73010771
Molecular FormulaC10H10N6S
Molecular Weight246.30 g/mol
Exact Mass246.07
IUPAC Name[(2-phenyltriazol-4-yl)methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cnn(-c2ccccc2)n1
InChIInChI=1S/C10H10N6S/c11-10(17)14-12-6-8-7-13-16(15-8)9-4-2-1-3-5-9/h1-7H,(H3,11,14,17)
InChIKeyCKGXRYRHATWPKA-UHFFFAOYSA-N
XLogP0.43
TPSA81.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 50.43
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

[(Z)-pyridin-2-ylmethylideneamino]thiourea
CID 5354113
[(1-phenylpyrrol-2-yl)methylideneamino]thiourea
CID 957187
2-[(2-phenyltriazol-4-yl)methylideneamino]oxyacetic acid
CID 77013475
[(E)-(4-phenylphenyl)methylideneamino]thiourea;hydrate
CID 139078865
CID 50936105
CID 50936105
[(6-methyl-2-pyridinyl)methylideneamino]thiourea
CID 5042042
(acridin-9-ylmethylideneamino)thiourea
CID 71356820
[(E)-acridin-9-ylmethylideneamino]thiourea
CID 127261622
[(E)-(4-formylphenyl)methylideneamino]thiourea
CID 139086855
[(E)-benzylideneamino]thiourea;ethane;ethane;tungsten
CID 172958420
[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylideneamino]thiourea
CID 4089778
[(E)-[5-(methylamino)-2-pyridinyl]methylideneamino]thiourea
CID 10219945

Frequently Asked Questions

What is the IUPAC name of [(2-phenyltriazol-4-yl)methylideneamino]thiourea?
The IUPAC name of [(2-phenyltriazol-4-yl)methylideneamino]thiourea (CID 73010771) is [(2-phenyltriazol-4-yl)methylideneamino]thiourea.
What is the SMILES notation for [(2-phenyltriazol-4-yl)methylideneamino]thiourea?
The canonical SMILES for [(2-phenyltriazol-4-yl)methylideneamino]thiourea is NC(=S)NN=Cc1cnn(-c2ccccc2)n1.
What is the InChIKey of [(2-phenyltriazol-4-yl)methylideneamino]thiourea?
The InChIKey is CKGXRYRHATWPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N6S/c11-10(17)14-12-6-8-7-13-16(15-8)9-4-2-1-3-5-9/h1-7H,(H3,11,14,17).
What are the key properties of [(2-phenyltriazol-4-yl)methylideneamino]thiourea?
[(2-phenyltriazol-4-yl)methylideneamino]thiourea has a molecular weight of 246.30 g/mol, XLogP of 0.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-phenyltriazol-4-yl)methylideneamino]thiourea is sourced from PubChem (CID 73010771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).