1-[4-(1,3-benzothiazol-2-ylamino)-6-[(3-chlorophenyl)carbamothioylamino]-1,3,5-triazin-2-yl]-3-phenylthiourea

C24H18ClN9S3 — CID 10099423

About 1-[4-(1,3-benzothiazol-2-ylamino)-6-[(3-chlorophenyl)carbamothioylamino]-1,3,5-triazin-2-yl]-3-phenylthiourea

1-[4-(1,3-benzothiazol-2-ylamino)-6-[(3-chlorophenyl)carbamothioylamino]-1,3,5-triazin-2-yl]-3-phenylthiourea (PubChem CID 10099423) has the molecular formula C24H18ClN9S3 and a molecular weight of 564.13 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazol-2-ylamino)-6-[(3-chlorophenyl)carbamothioylamino]-1,3,5-triazin-2-yl]-3-phenylthiourea.

Molecular Properties

• Compound Name: 1-[4-(1,3-benzothiazol-2-ylamino)-6-[(3-chlorophenyl)carbamothioylamino]-1,3,5-triazin-2-yl]-3-phenylthiourea
• PubChem CID: 10099423
• Molecular Formula: C24H18ClN9S3
• Molecular Weight: 564.13 g/mol
• Exact Mass: 563.05
• IUPAC Name: 1-[4-(1,3-benzothiazol-2-ylamino)-6-[(3-chlorophenyl)carbamothioylamino]-1,3,5-triazin-2-yl]-3-phenylthiourea
• SMILES: S=C(Nc1ccccc1)Nc1nc(NC(=S)Nc2cccc(Cl)c2)nc(Nc2nc3ccccc3s2)n1
• InChI: InChI=1S/C24H18ClN9S3/c25-14-7-6-10-16(13-14)27-23(36)33-20-29-19(32-22(35)26-15-8-2-1-3-9-15)30-21(31-20)34-24-28-17-11-4-5-12-18(17)37-24/h1-13H,(H5,26,27,28,29,30,31,32,33,34,35,36)
• InChIKey: XIWDNFVZWYIXLW-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 111.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.13
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzothiazol-2-ylamino)-6-[(3-chlorophenyl)carbamothioylamino]-1,3,5-triazin-2-yl]-3-phenylthiourea?

The IUPAC name of 1-[4-(1,3-benzothiazol-2-ylamino)-6-[(3-chlorophenyl)carbamothioylamino]-1,3,5-triazin-2-yl]-3-phenylthiourea (CID 10099423) is 1-[4-(1,3-benzothiazol-2-ylamino)-6-[(3-chlorophenyl)carbamothioylamino]-1,3,5-triazin-2-yl]-3-phenylthiourea.

What is the SMILES notation for 1-[4-(1,3-benzothiazol-2-ylamino)-6-[(3-chlorophenyl)carbamothioylamino]-1,3,5-triazin-2-yl]-3-phenylthiourea?

The canonical SMILES for 1-[4-(1,3-benzothiazol-2-ylamino)-6-[(3-chlorophenyl)carbamothioylamino]-1,3,5-triazin-2-yl]-3-phenylthiourea is S=C(Nc1ccccc1)Nc1nc(NC(=S)Nc2cccc(Cl)c2)nc(Nc2nc3ccccc3s2)n1.

What is the InChIKey of 1-[4-(1,3-benzothiazol-2-ylamino)-6-[(3-chlorophenyl)carbamothioylamino]-1,3,5-triazin-2-yl]-3-phenylthiourea?

The InChIKey is XIWDNFVZWYIXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN9S3/c25-14-7-6-10-16(13-14)27-23(36)33-20-29-19(32-22(35)26-15-8-2-1-3-9-15)30-21(31-20)34-24-28-17-11-4-5-12-18(17)37-24/h1-13H,(H5,26,27,28,29,30,31,32,33,34,35,36).

What are the key properties of 1-[4-(1,3-benzothiazol-2-ylamino)-6-[(3-chlorophenyl)carbamothioylamino]-1,3,5-triazin-2-yl]-3-phenylthiourea?

1-[4-(1,3-benzothiazol-2-ylamino)-6-[(3-chlorophenyl)carbamothioylamino]-1,3,5-triazin-2-yl]-3-phenylthiourea has a molecular weight of 564.13 g/mol, XLogP of 6.50, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(1,3-benzothiazol-2-ylamino)-6-[(3-chlorophenyl)carbamothioylamino]-1,3,5-triazin-2-yl]-3-phenylthiourea is sourced from PubChem (CID 10099423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).