1-methyl-3-phenyl-1-(1H-1,2,4-triazol-5-ylmethyl)thiourea

C11H13N5S — CID 116508876

IUPAC1-methyl-3-phenyl-1-(1H-1,2,4-triazol-5-ylmethyl)thiourea
SMILESCN(Cc1ncn[nH]1)C(=S)Nc1ccccc1
InChIInChI=1S/C11H13N5S/c1-16(7-10-12-8-13-15-10)11(17)14-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,14,17)(H,12,13,15)
InChIKeyZAMAYZJARDEYFK-UHFFFAOYSA-N
MW247.33 g/mol
LogP1.63
Rot. Bonds3

About 1-methyl-3-phenyl-1-(1H-1,2,4-triazol-5-ylmethyl)thiourea

1-methyl-3-phenyl-1-(1H-1,2,4-triazol-5-ylmethyl)thiourea (PubChem CID 116508876) has the molecular formula C11H13N5S and a molecular weight of 247.33 g/mol. Its IUPAC name is 1-methyl-3-phenyl-1-(1H-1,2,4-triazol-5-ylmethyl)thiourea.

Molecular Properties

Compound Name1-methyl-3-phenyl-1-(1H-1,2,4-triazol-5-ylmethyl)thiourea
PubChem CID116508876
Molecular FormulaC11H13N5S
Molecular Weight247.33 g/mol
Exact Mass247.09
IUPAC Name1-methyl-3-phenyl-1-(1H-1,2,4-triazol-5-ylmethyl)thiourea
SMILESCN(Cc1ncn[nH]1)C(=S)Nc1ccccc1
InChIInChI=1S/C11H13N5S/c1-16(7-10-12-8-13-15-10)11(17)14-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,14,17)(H,12,13,15)
InChIKeyZAMAYZJARDEYFK-UHFFFAOYSA-N
XLogP1.63
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.33
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-phenyl-1-(1H-1,2,4-triazol-5-ylmethyl)thiourea?
The IUPAC name of 1-methyl-3-phenyl-1-(1H-1,2,4-triazol-5-ylmethyl)thiourea (CID 116508876) is 1-methyl-3-phenyl-1-(1H-1,2,4-triazol-5-ylmethyl)thiourea.
What is the SMILES notation for 1-methyl-3-phenyl-1-(1H-1,2,4-triazol-5-ylmethyl)thiourea?
The canonical SMILES for 1-methyl-3-phenyl-1-(1H-1,2,4-triazol-5-ylmethyl)thiourea is CN(Cc1ncn[nH]1)C(=S)Nc1ccccc1.
What is the InChIKey of 1-methyl-3-phenyl-1-(1H-1,2,4-triazol-5-ylmethyl)thiourea?
The InChIKey is ZAMAYZJARDEYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5S/c1-16(7-10-12-8-13-15-10)11(17)14-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,14,17)(H,12,13,15).
What are the key properties of 1-methyl-3-phenyl-1-(1H-1,2,4-triazol-5-ylmethyl)thiourea?
1-methyl-3-phenyl-1-(1H-1,2,4-triazol-5-ylmethyl)thiourea has a molecular weight of 247.33 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-phenyl-1-(1H-1,2,4-triazol-5-ylmethyl)thiourea is sourced from PubChem (CID 116508876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).