1-[2-[methyl-[2-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]amino]ethyl]-1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea

C39H31F6N9O6S2 — CID 156506658

About 1-[2-[methyl-[2-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]amino]ethyl]-1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea

1-[2-[methyl-[2-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]amino]ethyl]-1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 156506658) has the molecular formula C39H31F6N9O6S2 and a molecular weight of 899.86 g/mol. Its IUPAC name is 1-[2-[methyl-[2-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]amino]ethyl]-1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-[methyl-[2-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]amino]ethyl]-1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 156506658
• Molecular Formula: C39H31F6N9O6S2
• Molecular Weight: 899.86 g/mol
• Exact Mass: 899.17
• IUPAC Name: 1-[2-[methyl-[2-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]amino]ethyl]-1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: CN(CCNC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(-c2cccc([N+](=O)[O-])c2)cs1)CCN(C(=O)Nc1cccc(C(F)(F)F)c1)c1nc(-c2cccc([N+](=O)[O-])c2)cs1
• InChI: InChI=1S/C39H31F6N9O6S2/c1-50(15-14-46-34(55)52(29-11-5-9-27(21-29)39(43,44)45)37-49-33(23-62-37)25-7-3-13-31(19-25)54(59)60)16-17-51(35(56)47-28-10-4-8-26(20-28)38(40,41)42)36-48-32(22-61-36)24-6-2-12-30(18-24)53(57)58/h2-13,18-23H,14-17H2,1H3,(H,46,55)(H,47,56)
• InChIKey: UJRYXAVDMIRJSP-UHFFFAOYSA-N
• XLogP: 10.31
• TPSA: 179.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.86
LogP ≤ 5	10.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[methyl-[2-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]amino]ethyl]-1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[2-[methyl-[2-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]amino]ethyl]-1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 156506658) is 1-[2-[methyl-[2-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]amino]ethyl]-1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[2-[methyl-[2-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]amino]ethyl]-1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[2-[methyl-[2-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]amino]ethyl]-1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea is CN(CCNC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(-c2cccc([N+](=O)[O-])c2)cs1)CCN(C(=O)Nc1cccc(C(F)(F)F)c1)c1nc(-c2cccc([N+](=O)[O-])c2)cs1.

What is the InChIKey of 1-[2-[methyl-[2-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]amino]ethyl]-1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?

The InChIKey is UJRYXAVDMIRJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31F6N9O6S2/c1-50(15-14-46-34(55)52(29-11-5-9-27(21-29)39(43,44)45)37-49-33(23-62-37)25-7-3-13-31(19-25)54(59)60)16-17-51(35(56)47-28-10-4-8-26(20-28)38(40,41)42)36-48-32(22-61-36)24-6-2-12-30(18-24)53(57)58/h2-13,18-23H,14-17H2,1H3,(H,46,55)(H,47,56).

What are the key properties of 1-[2-[methyl-[2-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]amino]ethyl]-1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?

1-[2-[methyl-[2-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]amino]ethyl]-1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 899.86 g/mol, XLogP of 10.31, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[methyl-[2-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]amino]ethyl]-1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 156506658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).