1-[4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)phenyl]-3-methylthiourea

C18H19N5S2 — CID 3001227

IUPAC1-[4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)phenyl]-3-methylthiourea
SMILESCNC(=S)Nc1ccc(-c2nnc(SCc3ccccc3)n2C)cc1
InChIInChI=1S/C18H19N5S2/c1-19-17(24)20-15-10-8-14(9-11-15)16-21-22-18(23(16)2)25-12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H2,19,20,24)
InChIKeyMWIQJAJWJHNQNQ-UHFFFAOYSA-N
MW369.52 g/mol
LogP3.69
Rot. Bonds5

About 1-[4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)phenyl]-3-methylthiourea

1-[4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)phenyl]-3-methylthiourea (PubChem CID 3001227) has the molecular formula C18H19N5S2 and a molecular weight of 369.52 g/mol. Its IUPAC name is 1-[4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)phenyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)phenyl]-3-methylthiourea
PubChem CID3001227
Molecular FormulaC18H19N5S2
Molecular Weight369.52 g/mol
Exact Mass369.11
IUPAC Name1-[4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)phenyl]-3-methylthiourea
SMILESCNC(=S)Nc1ccc(-c2nnc(SCc3ccccc3)n2C)cc1
InChIInChI=1S/C18H19N5S2/c1-19-17(24)20-15-10-8-14(9-11-15)16-21-22-18(23(16)2)25-12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H2,19,20,24)
InChIKeyMWIQJAJWJHNQNQ-UHFFFAOYSA-N
XLogP3.69
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.52
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)phenyl]-3-methylthiourea?
The IUPAC name of 1-[4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)phenyl]-3-methylthiourea (CID 3001227) is 1-[4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)phenyl]-3-methylthiourea.
What is the SMILES notation for 1-[4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)phenyl]-3-methylthiourea?
The canonical SMILES for 1-[4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)phenyl]-3-methylthiourea is CNC(=S)Nc1ccc(-c2nnc(SCc3ccccc3)n2C)cc1.
What is the InChIKey of 1-[4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)phenyl]-3-methylthiourea?
The InChIKey is MWIQJAJWJHNQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5S2/c1-19-17(24)20-15-10-8-14(9-11-15)16-21-22-18(23(16)2)25-12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H2,19,20,24).
What are the key properties of 1-[4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)phenyl]-3-methylthiourea?
1-[4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)phenyl]-3-methylthiourea has a molecular weight of 369.52 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)phenyl]-3-methylthiourea is sourced from PubChem (CID 3001227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).