1-(4-methylphenyl)-3-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]thiourea

C18H18N6OS — CID 985458

IUPAC1-(4-methylphenyl)-3-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]thiourea
SMILESCc1ccc(NC(=S)NNC(=O)c2nnn(-c3ccccc3)c2C)cc1
InChIInChI=1S/C18H18N6OS/c1-12-8-10-14(11-9-12)19-18(26)22-21-17(25)16-13(2)24(23-20-16)15-6-4-3-5-7-15/h3-11H,1-2H3,(H,21,25)(H2,19,22,26)
InChIKeyBJDDYHRVCAUSQV-UHFFFAOYSA-N
MW366.45 g/mol
LogP2.52
Rot. Bonds3

About 1-(4-methylphenyl)-3-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]thiourea

1-(4-methylphenyl)-3-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]thiourea (PubChem CID 985458) has the molecular formula C18H18N6OS and a molecular weight of 366.45 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]thiourea
PubChem CID985458
Molecular FormulaC18H18N6OS
Molecular Weight366.45 g/mol
Exact Mass366.13
IUPAC Name1-(4-methylphenyl)-3-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]thiourea
SMILESCc1ccc(NC(=S)NNC(=O)c2nnn(-c3ccccc3)c2C)cc1
InChIInChI=1S/C18H18N6OS/c1-12-8-10-14(11-9-12)19-18(26)22-21-17(25)16-13(2)24(23-20-16)15-6-4-3-5-7-15/h3-11H,1-2H3,(H,21,25)(H2,19,22,26)
InChIKeyBJDDYHRVCAUSQV-UHFFFAOYSA-N
XLogP2.52
TPSA83.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluorophenyl)-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide
CID 2150259
1-(3-chlorophenyl)-5-methyl-N-(4-methylphenyl)triazole-4-carboxamide
CID 2137572
N-(2,4-dimethylphenyl)-5-methyl-1-phenyltriazole-4-carboxamide
CID 2150249
N'-[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]quinoline-2-carbohydrazide
CID 55881693
2-[[(4-methylphenyl)carbamothioylamino]carbamoyl]benzoic acid
CID 730744
5-methyl-N-(4-methylphenyl)-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31757635
5-methyl-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-1-(4-phenylphenyl)triazole-4-carboxamide
CID 86901245
1-(3-chloro-4-methylphenyl)-5-methyl-N-(4-methylphenyl)triazole-4-carboxamide
CID 7184921
N-[(1R)-2-amino-2-oxo-1-phenylethyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide
CID 94595018
4-(5-methyl-1-phenyltriazole-4-carbonyl)-N,1-diphenylpyrazole-3-carboxamide
CID 139231542
5-methyl-1-phenyl-N-(3-propan-2-ylphenyl)triazole-4-carboxamide
CID 24825148
N-(2,4-dimethylphenyl)-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide
CID 2150262

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]thiourea?
The IUPAC name of 1-(4-methylphenyl)-3-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]thiourea (CID 985458) is 1-(4-methylphenyl)-3-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]thiourea.
What is the SMILES notation for 1-(4-methylphenyl)-3-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]thiourea?
The canonical SMILES for 1-(4-methylphenyl)-3-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]thiourea is Cc1ccc(NC(=S)NNC(=O)c2nnn(-c3ccccc3)c2C)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]thiourea?
The InChIKey is BJDDYHRVCAUSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6OS/c1-12-8-10-14(11-9-12)19-18(26)22-21-17(25)16-13(2)24(23-20-16)15-6-4-3-5-7-15/h3-11H,1-2H3,(H,21,25)(H2,19,22,26).
What are the key properties of 1-(4-methylphenyl)-3-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]thiourea?
1-(4-methylphenyl)-3-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]thiourea has a molecular weight of 366.45 g/mol, XLogP of 2.52, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]thiourea is sourced from PubChem (CID 985458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).