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

C18H18N6O2S — CID 22299861

IUPAC1-(4-methoxyphenyl)-1-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]thiourea
SMILESCOc1ccc(N(NC(=O)c2nnn(-c3ccccc3)c2C)C(N)=S)cc1
InChIInChI=1S/C18H18N6O2S/c1-12-16(20-22-23(12)13-6-4-3-5-7-13)17(25)21-24(18(19)27)14-8-10-15(26-2)11-9-14/h3-11H,1-2H3,(H2,19,27)(H,21,25)
InChIKeyMCOUYTYQPHDBEZ-UHFFFAOYSA-N
MW382.45 g/mol
LogP1.98
Rot. Bonds4

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

1-(4-methoxyphenyl)-1-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]thiourea (PubChem CID 22299861) has the molecular formula C18H18N6O2S and a molecular weight of 382.45 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-1-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-1-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]thiourea
PubChem CID22299861
Molecular FormulaC18H18N6O2S
Molecular Weight382.45 g/mol
Exact Mass382.12
IUPAC Name1-(4-methoxyphenyl)-1-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]thiourea
SMILESCOc1ccc(N(NC(=O)c2nnn(-c3ccccc3)c2C)C(N)=S)cc1
InChIInChI=1S/C18H18N6O2S/c1-12-16(20-22-23(12)13-6-4-3-5-7-13)17(25)21-24(18(19)27)14-8-10-15(26-2)11-9-14/h3-11H,1-2H3,(H2,19,27)(H,21,25)
InChIKeyMCOUYTYQPHDBEZ-UHFFFAOYSA-N
XLogP1.98
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1-(4-methoxyphenyl)-N,5-dimethyl-N-phenyltriazole-4-carboxamide
CID 16649276
N-(2-amino-2-methylpropyl)-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 119626658
1-(4-methoxyphenyl)-5-methyl-N-(3-phenoxyphenyl)triazole-4-carboxamide
CID 112821981
ethyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 43836208
(E)-1-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]-3-phenylprop-2-en-1-one
CID 46198197
N-(2-benzyl-5-methylpyrazol-3-yl)-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 112822182
N-(4-aminocyclohexyl)-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide;hydrochloride
CID 119475250
(2-methylphenyl)methyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 42585439
1-(3-methoxyphenyl)-5-methyl-N-(3-phenoxyphenyl)triazole-4-carboxamide
CID 55667186
N-(3-tert-butylphenyl)-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide;ethane
CID 169248286
5-methyl-1-(4-phenoxyphenyl)triazole-4-carboxylic acid
CID 82200952
1-(4-methoxyphenyl)-5-methyl-N-[2-(3-methylphenoxy)phenyl]triazole-4-carboxamide
CID 112821996

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-1-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]thiourea?
The IUPAC name of 1-(4-methoxyphenyl)-1-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]thiourea (CID 22299861) is 1-(4-methoxyphenyl)-1-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]thiourea.
What is the SMILES notation for 1-(4-methoxyphenyl)-1-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]thiourea?
The canonical SMILES for 1-(4-methoxyphenyl)-1-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]thiourea is COc1ccc(N(NC(=O)c2nnn(-c3ccccc3)c2C)C(N)=S)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-1-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]thiourea?
The InChIKey is MCOUYTYQPHDBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2S/c1-12-16(20-22-23(12)13-6-4-3-5-7-13)17(25)21-24(18(19)27)14-8-10-15(26-2)11-9-14/h3-11H,1-2H3,(H2,19,27)(H,21,25).
What are the key properties of 1-(4-methoxyphenyl)-1-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]thiourea?
1-(4-methoxyphenyl)-1-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]thiourea has a molecular weight of 382.45 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-1-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]thiourea is sourced from PubChem (CID 22299861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).