1-amino-3-[(1-phenyltriazol-4-yl)methyl]thiourea

C10H12N6S — CID 178054642

IUPAC1-amino-3-[(1-phenyltriazol-4-yl)methyl]thiourea
SMILESNNC(=S)NCc1cn(-c2ccccc2)nn1
InChIInChI=1S/C10H12N6S/c11-13-10(17)12-6-8-7-16(15-14-8)9-4-2-1-3-5-9/h1-5,7H,6,11H2,(H2,12,13,17)
InChIKeyTZQVEMKUMZTZNO-UHFFFAOYSA-N
MW248.32 g/mol
LogP0.11
Rot. Bonds3

About 1-amino-3-[(1-phenyltriazol-4-yl)methyl]thiourea

1-amino-3-[(1-phenyltriazol-4-yl)methyl]thiourea (PubChem CID 178054642) has the molecular formula C10H12N6S and a molecular weight of 248.32 g/mol. Its IUPAC name is 1-amino-3-[(1-phenyltriazol-4-yl)methyl]thiourea.

Molecular Properties

Compound Name1-amino-3-[(1-phenyltriazol-4-yl)methyl]thiourea
PubChem CID178054642
Molecular FormulaC10H12N6S
Molecular Weight248.32 g/mol
Exact Mass248.08
IUPAC Name1-amino-3-[(1-phenyltriazol-4-yl)methyl]thiourea
SMILESNNC(=S)NCc1cn(-c2ccccc2)nn1
InChIInChI=1S/C10H12N6S/c11-13-10(17)12-6-8-7-16(15-14-8)9-4-2-1-3-5-9/h1-5,7H,6,11H2,(H2,12,13,17)
InChIKeyTZQVEMKUMZTZNO-UHFFFAOYSA-N
XLogP0.11
TPSA80.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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

2-(1-phenyltriazol-4-yl)ethanol
CID 62400146
1-[(1S,2S)-2-hydroxycyclohexyl]-3-[(1-phenyltriazol-4-yl)methyl]urea
CID 97055329
O-methyl N-[[1-(4-pyrrol-1-ylphenyl)triazol-4-yl]methyl]carbamothioate
CID 11483810
(1-phenyltriazol-4-yl)methylazanium chloride
CID 82018236
1-phenyltriazole-4-carbothioamide
CID 50989602
2,2-diphenyl-N-[(1-pyridin-4-yltriazol-4-yl)methyl]acetamide
CID 121195878
(4aR,7aS)-N-[(1-phenyltriazol-4-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide
CID 97051060
3-(1-phenyltriazol-4-yl)propanoic acid
CID 15619013
N-ethyl-N-[(1-phenyltriazol-4-yl)methyl]ethanamine
CID 101362186
1-[(1S)-cyclohex-2-en-1-yl]-3-[(1-phenyltriazol-4-yl)methyl]urea
CID 97223856
1-methyl-1-[(1S,3S)-3-methylsulfanylcyclopentyl]-3-[(1-phenyltriazol-4-yl)methyl]urea
CID 97320456
1-phenyl-4-prop-2-enyltriazole
CID 70124249

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[(1-phenyltriazol-4-yl)methyl]thiourea?
The IUPAC name of 1-amino-3-[(1-phenyltriazol-4-yl)methyl]thiourea (CID 178054642) is 1-amino-3-[(1-phenyltriazol-4-yl)methyl]thiourea.
What is the SMILES notation for 1-amino-3-[(1-phenyltriazol-4-yl)methyl]thiourea?
The canonical SMILES for 1-amino-3-[(1-phenyltriazol-4-yl)methyl]thiourea is NNC(=S)NCc1cn(-c2ccccc2)nn1.
What is the InChIKey of 1-amino-3-[(1-phenyltriazol-4-yl)methyl]thiourea?
The InChIKey is TZQVEMKUMZTZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6S/c11-13-10(17)12-6-8-7-16(15-14-8)9-4-2-1-3-5-9/h1-5,7H,6,11H2,(H2,12,13,17).
What are the key properties of 1-amino-3-[(1-phenyltriazol-4-yl)methyl]thiourea?
1-amino-3-[(1-phenyltriazol-4-yl)methyl]thiourea has a molecular weight of 248.32 g/mol, XLogP of 0.11, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[(1-phenyltriazol-4-yl)methyl]thiourea is sourced from PubChem (CID 178054642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).