1-[[5-amino-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carbonyl]amino]-3-phenylthiourea

C16H16N8O3S2 — CID 155514935

IUPAC1-[[5-amino-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carbonyl]amino]-3-phenylthiourea
SMILESNc1nc(C(=O)NNC(=S)Nc2ccccc2)nn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C16H16N8O3S2/c17-15-20-13(14(25)21-22-16(28)19-10-4-2-1-3-5-10)23-24(15)11-6-8-12(9-7-11)29(18,26)27/h1-9H,(H,21,25)(H2,17,20,23)(H2,18,26,27)(H2,19,22,28)
InChIKeyFVXJSGNVKFSEIK-UHFFFAOYSA-N
MW432.49 g/mol
LogP0.13
Rot. Bonds4

About 1-[[5-amino-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carbonyl]amino]-3-phenylthiourea

1-[[5-amino-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carbonyl]amino]-3-phenylthiourea (PubChem CID 155514935) has the molecular formula C16H16N8O3S2 and a molecular weight of 432.49 g/mol. Its IUPAC name is 1-[[5-amino-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carbonyl]amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[[5-amino-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carbonyl]amino]-3-phenylthiourea
PubChem CID155514935
Molecular FormulaC16H16N8O3S2
Molecular Weight432.49 g/mol
Exact Mass432.08
IUPAC Name1-[[5-amino-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carbonyl]amino]-3-phenylthiourea
SMILESNc1nc(C(=O)NNC(=S)Nc2ccccc2)nn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C16H16N8O3S2/c17-15-20-13(14(25)21-22-16(28)19-10-4-2-1-3-5-10)23-24(15)11-6-8-12(9-7-11)29(18,26)27/h1-9H,(H,21,25)(H2,17,20,23)(H2,18,26,27)(H2,19,22,28)
InChIKeyFVXJSGNVKFSEIK-UHFFFAOYSA-N
XLogP0.13
TPSA170.05 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 50.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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-[[5-amino-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carbonyl]amino]-3-phenylthiourea?
The IUPAC name of 1-[[5-amino-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carbonyl]amino]-3-phenylthiourea (CID 155514935) is 1-[[5-amino-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carbonyl]amino]-3-phenylthiourea.
What is the SMILES notation for 1-[[5-amino-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carbonyl]amino]-3-phenylthiourea?
The canonical SMILES for 1-[[5-amino-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carbonyl]amino]-3-phenylthiourea is Nc1nc(C(=O)NNC(=S)Nc2ccccc2)nn1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 1-[[5-amino-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carbonyl]amino]-3-phenylthiourea?
The InChIKey is FVXJSGNVKFSEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N8O3S2/c17-15-20-13(14(25)21-22-16(28)19-10-4-2-1-3-5-10)23-24(15)11-6-8-12(9-7-11)29(18,26)27/h1-9H,(H,21,25)(H2,17,20,23)(H2,18,26,27)(H2,19,22,28).
What are the key properties of 1-[[5-amino-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carbonyl]amino]-3-phenylthiourea?
1-[[5-amino-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carbonyl]amino]-3-phenylthiourea has a molecular weight of 432.49 g/mol, XLogP of 0.13, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-amino-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carbonyl]amino]-3-phenylthiourea is sourced from PubChem (CID 155514935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).