3-[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]-1-[3-(trifluoromethyl)phenyl]urea

C39H31F6N9O6S2 — CID 156518345

IUPAC3-[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]-1-[3-(trifluoromethyl)phenyl]urea
SMILESCN(CCNC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(-c2cccc([N+](=O)[O-])c2)cs1)CCNC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C39H31F6N9O6S2/c1-50(16-14-46-34(55)51(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)17-15-47-35(56)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/h2-13,18-23H,14-17H2,1H3,(H,46,55)(H,47,56)
InChIKeyUDPMCTAPNMANEE-UHFFFAOYSA-N
MW899.86 g/mol
LogP10.11
Rot. Bonds14

About 3-[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]-1-[3-(trifluoromethyl)phenyl]urea

3-[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]-1-[3-(trifluoromethyl)phenyl]urea (PubChem CID 156518345) has the molecular formula C39H31F6N9O6S2 and a molecular weight of 899.86 g/mol. Its IUPAC name is 3-[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]-1-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name3-[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]-1-[3-(trifluoromethyl)phenyl]urea
PubChem CID156518345
Molecular FormulaC39H31F6N9O6S2
Molecular Weight899.86 g/mol
Exact Mass899.17
IUPAC Name3-[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]-1-[3-(trifluoromethyl)phenyl]urea
SMILESCN(CCNC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(-c2cccc([N+](=O)[O-])c2)cs1)CCNC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C39H31F6N9O6S2/c1-50(16-14-46-34(55)51(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)17-15-47-35(56)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/h2-13,18-23H,14-17H2,1H3,(H,46,55)(H,47,56)
InChIKeyUDPMCTAPNMANEE-UHFFFAOYSA-N
XLogP10.11
TPSA179.98 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.86
LogP ≤ 510.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[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]-1-[3-(trifluoromethyl)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[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]-1-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 3-[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]-1-[3-(trifluoromethyl)phenyl]urea (CID 156518345) is 3-[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]-1-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 3-[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]-1-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 3-[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]-1-[3-(trifluoromethyl)phenyl]urea is CN(CCNC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(-c2cccc([N+](=O)[O-])c2)cs1)CCNC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(-c2cccc([N+](=O)[O-])c2)cs1.
What is the InChIKey of 3-[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]-1-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is UDPMCTAPNMANEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31F6N9O6S2/c1-50(16-14-46-34(55)51(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)17-15-47-35(56)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/h2-13,18-23H,14-17H2,1H3,(H,46,55)(H,47,56).
What are the key properties of 3-[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]-1-[3-(trifluoromethyl)phenyl]urea?
3-[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]-1-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 899.86 g/mol, XLogP of 10.11, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[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]-1-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 156518345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).