1-[[2-[4-amino-3-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]acetyl]amino]-3-phenylthiourea

C18H19N7O2S — CID 42643964

IUPAC1-[[2-[4-amino-3-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]acetyl]amino]-3-phenylthiourea
SMILESCc1ccc(-c2nn(CC(=O)NNC(=S)Nc3ccccc3)c(=O)n2N)cc1
InChIInChI=1S/C18H19N7O2S/c1-12-7-9-13(10-8-12)16-23-24(18(27)25(16)19)11-15(26)21-22-17(28)20-14-5-3-2-4-6-14/h2-10H,11,19H2,1H3,(H,21,26)(H2,20,22,28)
InChIKeyGDCSQKCAMXBELO-UHFFFAOYSA-N
MW397.46 g/mol
LogP0.75
Rot. Bonds4

About 1-[[2-[4-amino-3-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]acetyl]amino]-3-phenylthiourea

1-[[2-[4-amino-3-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]acetyl]amino]-3-phenylthiourea (PubChem CID 42643964) has the molecular formula C18H19N7O2S and a molecular weight of 397.46 g/mol. Its IUPAC name is 1-[[2-[4-amino-3-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]acetyl]amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[[2-[4-amino-3-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]acetyl]amino]-3-phenylthiourea
PubChem CID42643964
Molecular FormulaC18H19N7O2S
Molecular Weight397.46 g/mol
Exact Mass397.13
IUPAC Name1-[[2-[4-amino-3-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]acetyl]amino]-3-phenylthiourea
SMILESCc1ccc(-c2nn(CC(=O)NNC(=S)Nc3ccccc3)c(=O)n2N)cc1
InChIInChI=1S/C18H19N7O2S/c1-12-7-9-13(10-8-12)16-23-24(18(27)25(16)19)11-15(26)21-22-17(28)20-14-5-3-2-4-6-14/h2-10H,11,19H2,1H3,(H,21,26)(H2,20,22,28)
InChIKeyGDCSQKCAMXBELO-UHFFFAOYSA-N
XLogP0.75
TPSA119.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[4-amino-3-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]acetyl]amino]-3-phenylthiourea?
The IUPAC name of 1-[[2-[4-amino-3-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]acetyl]amino]-3-phenylthiourea (CID 42643964) is 1-[[2-[4-amino-3-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]acetyl]amino]-3-phenylthiourea.
What is the SMILES notation for 1-[[2-[4-amino-3-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]acetyl]amino]-3-phenylthiourea?
The canonical SMILES for 1-[[2-[4-amino-3-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]acetyl]amino]-3-phenylthiourea is Cc1ccc(-c2nn(CC(=O)NNC(=S)Nc3ccccc3)c(=O)n2N)cc1.
What is the InChIKey of 1-[[2-[4-amino-3-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]acetyl]amino]-3-phenylthiourea?
The InChIKey is GDCSQKCAMXBELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7O2S/c1-12-7-9-13(10-8-12)16-23-24(18(27)25(16)19)11-15(26)21-22-17(28)20-14-5-3-2-4-6-14/h2-10H,11,19H2,1H3,(H,21,26)(H2,20,22,28).
What are the key properties of 1-[[2-[4-amino-3-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]acetyl]amino]-3-phenylthiourea?
1-[[2-[4-amino-3-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]acetyl]amino]-3-phenylthiourea has a molecular weight of 397.46 g/mol, XLogP of 0.75, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[4-amino-3-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]acetyl]amino]-3-phenylthiourea is sourced from PubChem (CID 42643964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).