1-(4-methoxyphenyl)-3-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)thiourea

C15H14N6OS2 — CID 118712453

IUPAC1-(4-methoxyphenyl)-3-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)thiourea
SMILESCOc1ccc(NC(=S)Nn2c(-c3ccncc3)n[nH]c2=S)cc1
InChIInChI=1S/C15H14N6OS2/c1-22-12-4-2-11(3-5-12)17-14(23)20-21-13(18-19-15(21)24)10-6-8-16-9-7-10/h2-9H,1H3,(H,19,24)(H2,17,20,23)
InChIKeyYDJPJOTWQKZIGD-UHFFFAOYSA-N
MW358.45 g/mol
LogP2.95
Rot. Bonds4

About 1-(4-methoxyphenyl)-3-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)thiourea

1-(4-methoxyphenyl)-3-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)thiourea (PubChem CID 118712453) has the molecular formula C15H14N6OS2 and a molecular weight of 358.45 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)thiourea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)thiourea
PubChem CID118712453
Molecular FormulaC15H14N6OS2
Molecular Weight358.45 g/mol
Exact Mass358.07
IUPAC Name1-(4-methoxyphenyl)-3-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)thiourea
SMILESCOc1ccc(NC(=S)Nn2c(-c3ccncc3)n[nH]c2=S)cc1
InChIInChI=1S/C15H14N6OS2/c1-22-12-4-2-11(3-5-12)17-14(23)20-21-13(18-19-15(21)24)10-6-8-16-9-7-10/h2-9H,1H3,(H,19,24)(H2,17,20,23)
InChIKeyYDJPJOTWQKZIGD-UHFFFAOYSA-N
XLogP2.95
TPSA79.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-methoxyphenyl)-3-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)thiourea?
The IUPAC name of 1-(4-methoxyphenyl)-3-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)thiourea (CID 118712453) is 1-(4-methoxyphenyl)-3-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)thiourea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)thiourea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)thiourea is COc1ccc(NC(=S)Nn2c(-c3ccncc3)n[nH]c2=S)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)thiourea?
The InChIKey is YDJPJOTWQKZIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6OS2/c1-22-12-4-2-11(3-5-12)17-14(23)20-21-13(18-19-15(21)24)10-6-8-16-9-7-10/h2-9H,1H3,(H,19,24)(H2,17,20,23).
What are the key properties of 1-(4-methoxyphenyl)-3-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)thiourea?
1-(4-methoxyphenyl)-3-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)thiourea has a molecular weight of 358.45 g/mol, XLogP of 2.95, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)thiourea is sourced from PubChem (CID 118712453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).