1-(5-nitro-1,3-thiazol-2-yl)-3-phenylthiourea;1-(5-nitro-1,3-thiazol-2-yl)-3-phenylurea

C20H16N8O5S3 — CID 165060570

About 1-(5-nitro-1,3-thiazol-2-yl)-3-phenylthiourea;1-(5-nitro-1,3-thiazol-2-yl)-3-phenylurea

1-(5-nitro-1,3-thiazol-2-yl)-3-phenylthiourea;1-(5-nitro-1,3-thiazol-2-yl)-3-phenylurea (PubChem CID 165060570) has the molecular formula C20H16N8O5S3 and a molecular weight of 544.60 g/mol. Its IUPAC name is 1-(5-nitro-1,3-thiazol-2-yl)-3-phenylthiourea;1-(5-nitro-1,3-thiazol-2-yl)-3-phenylurea.

Molecular Properties

• Compound Name: 1-(5-nitro-1,3-thiazol-2-yl)-3-phenylthiourea;1-(5-nitro-1,3-thiazol-2-yl)-3-phenylurea
• PubChem CID: 165060570
• Molecular Formula: C20H16N8O5S3
• Molecular Weight: 544.60 g/mol
• Exact Mass: 544.04
• IUPAC Name: 1-(5-nitro-1,3-thiazol-2-yl)-3-phenylthiourea;1-(5-nitro-1,3-thiazol-2-yl)-3-phenylurea
• SMILES: O=C(Nc1ccccc1)Nc1ncc([N+](=O)[O-])s1.O=[N+]([O-])c1cnc(NC(=S)Nc2ccccc2)s1
• InChI: InChI=1S/C10H8N4O3S.C10H8N4O2S2/c15-9(12-7-4-2-1-3-5-7)13-10-11-6-8(18-10)14(16)17;15-14(16)8-6-11-10(18-8)13-9(17)12-7-4-2-1-3-5-7/h1-6H,(H2,11,12,13,15);1-6H,(H2,11,12,13,17)
• InChIKey: RCYYSEMDYOSOJW-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 177.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.60
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(5-nitro-1,3-thiazol-2-yl)-3-phenylthiourea;1-(5-nitro-1,3-thiazol-2-yl)-3-phenylurea?

The IUPAC name of 1-(5-nitro-1,3-thiazol-2-yl)-3-phenylthiourea;1-(5-nitro-1,3-thiazol-2-yl)-3-phenylurea (CID 165060570) is 1-(5-nitro-1,3-thiazol-2-yl)-3-phenylthiourea;1-(5-nitro-1,3-thiazol-2-yl)-3-phenylurea.

What is the SMILES notation for 1-(5-nitro-1,3-thiazol-2-yl)-3-phenylthiourea;1-(5-nitro-1,3-thiazol-2-yl)-3-phenylurea?

The canonical SMILES for 1-(5-nitro-1,3-thiazol-2-yl)-3-phenylthiourea;1-(5-nitro-1,3-thiazol-2-yl)-3-phenylurea is O=C(Nc1ccccc1)Nc1ncc([N+](=O)[O-])s1.O=[N+]([O-])c1cnc(NC(=S)Nc2ccccc2)s1.

What is the InChIKey of 1-(5-nitro-1,3-thiazol-2-yl)-3-phenylthiourea;1-(5-nitro-1,3-thiazol-2-yl)-3-phenylurea?

The InChIKey is RCYYSEMDYOSOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O3S.C10H8N4O2S2/c15-9(12-7-4-2-1-3-5-7)13-10-11-6-8(18-10)14(16)17;15-14(16)8-6-11-10(18-8)13-9(17)12-7-4-2-1-3-5-7/h1-6H,(H2,11,12,13,15);1-6H,(H2,11,12,13,17).

What are the key properties of 1-(5-nitro-1,3-thiazol-2-yl)-3-phenylthiourea;1-(5-nitro-1,3-thiazol-2-yl)-3-phenylurea?

1-(5-nitro-1,3-thiazol-2-yl)-3-phenylthiourea;1-(5-nitro-1,3-thiazol-2-yl)-3-phenylurea has a molecular weight of 544.60 g/mol, XLogP of 5.56, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-nitro-1,3-thiazol-2-yl)-3-phenylthiourea;1-(5-nitro-1,3-thiazol-2-yl)-3-phenylurea is sourced from PubChem (CID 165060570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).