ethyl N-formyl-N-(5-methyl-2-propan-2-ylphenyl)-N'-[3-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propylcarbamoyl]carbamimidothioate

C33H35F3N6O3S — CID 144727688

IUPACethyl N-formyl-N-(5-methyl-2-propan-2-ylphenyl)-N'-[3-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propylcarbamoyl]carbamimidothioate
SMILESCCS/C(=N\C(=O)NCCCc1cccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)c1)N(C=O)c1cc(C)ccc1C(C)C
InChIInChI=1S/C33H35F3N6O3S/c1-5-46-32(41(21-43)29-18-23(4)11-16-28(29)22(2)3)39-31(44)37-17-7-9-24-8-6-10-25(19-24)30-38-20-42(40-30)26-12-14-27(15-13-26)45-33(34,35)36/h6,8,10-16,18-22H,5,7,9,17H2,1-4H3,(H,37,44)/b39-32-
InChIKeyAZQZKLDOPLTONB-IJGATTDUSA-N
MW652.74 g/mol
LogP7.68
Rot. Bonds11

About ethyl N-formyl-N-(5-methyl-2-propan-2-ylphenyl)-N'-[3-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propylcarbamoyl]carbamimidothioate

ethyl N-formyl-N-(5-methyl-2-propan-2-ylphenyl)-N'-[3-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propylcarbamoyl]carbamimidothioate (PubChem CID 144727688) has the molecular formula C33H35F3N6O3S and a molecular weight of 652.74 g/mol. Its IUPAC name is ethyl N-formyl-N-(5-methyl-2-propan-2-ylphenyl)-N'-[3-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propylcarbamoyl]carbamimidothioate.

Molecular Properties

Compound Nameethyl N-formyl-N-(5-methyl-2-propan-2-ylphenyl)-N'-[3-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propylcarbamoyl]carbamimidothioate
PubChem CID144727688
Molecular FormulaC33H35F3N6O3S
Molecular Weight652.74 g/mol
Exact Mass652.24
IUPAC Nameethyl N-formyl-N-(5-methyl-2-propan-2-ylphenyl)-N'-[3-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propylcarbamoyl]carbamimidothioate
SMILESCCS/C(=N\C(=O)NCCCc1cccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)c1)N(C=O)c1cc(C)ccc1C(C)C
InChIInChI=1S/C33H35F3N6O3S/c1-5-46-32(41(21-43)29-18-23(4)11-16-28(29)22(2)3)39-31(44)37-17-7-9-24-8-6-10-25(19-24)30-38-20-42(40-30)26-12-14-27(15-13-26)45-33(34,35)36/h6,8,10-16,18-22H,5,7,9,17H2,1-4H3,(H,37,44)/b39-32-
InChIKeyAZQZKLDOPLTONB-IJGATTDUSA-N
XLogP7.68
TPSA101.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.74
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl N-(5-methyl-2-propan-2-ylphenyl)-N'-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylcarbamoyl]-N-(3,3,3-trifluoropropyl)carbamimidothioate
CID 159048898
ethyl N-(5-methyl-2-propan-2-ylphenyl)-N'-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylcarbamoyl]-N-(3,3,3-trifluoropropyl)carbamimidothioate
CID 134257254
methyl N-(5-methyl-2-propan-2-ylphenyl)-N-(3,3,3-trichloropropyl)-N'-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylcarbamoyl]carbamimidothioate
CID 134257252
ethyl N-(5-methyl-2-propan-2-ylphenyl)-N-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylcarbamoyl]carbamimidothioate
CID 140709530
1-[2-[(4-methyl-2-propan-2-ylphenyl)sulfanylamino]ethyl]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea
CID 152732884
(1Z)-1-[3-(5-chloro-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea
CID 129294777
1-(5-methyl-2-propan-2-ylbenzenecarbothioyl)-3-[[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea
CID 161120472
ethyl N'-(5-chloro-2-propan-2-ylphenyl)-N-[[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylcarbamoyl]carbamimidothioate
CID 137247722
(1Z)-1-[3-(2,5-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea
CID 90442870
1-[(2-propan-2-ylphenyl)carbamothioyl]-3-[4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea
CID 90404147
3-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-1-ol
CID 90405525
N-methyl-2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethanamine
CID 170370867

Frequently Asked Questions

What is the IUPAC name of ethyl N-formyl-N-(5-methyl-2-propan-2-ylphenyl)-N'-[3-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propylcarbamoyl]carbamimidothioate?
The IUPAC name of ethyl N-formyl-N-(5-methyl-2-propan-2-ylphenyl)-N'-[3-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propylcarbamoyl]carbamimidothioate (CID 144727688) is ethyl N-formyl-N-(5-methyl-2-propan-2-ylphenyl)-N'-[3-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propylcarbamoyl]carbamimidothioate.
What is the SMILES notation for ethyl N-formyl-N-(5-methyl-2-propan-2-ylphenyl)-N'-[3-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propylcarbamoyl]carbamimidothioate?
The canonical SMILES for ethyl N-formyl-N-(5-methyl-2-propan-2-ylphenyl)-N'-[3-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propylcarbamoyl]carbamimidothioate is CCS/C(=N\C(=O)NCCCc1cccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)c1)N(C=O)c1cc(C)ccc1C(C)C.
What is the InChIKey of ethyl N-formyl-N-(5-methyl-2-propan-2-ylphenyl)-N'-[3-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propylcarbamoyl]carbamimidothioate?
The InChIKey is AZQZKLDOPLTONB-IJGATTDUSA-N. The full InChI is InChI=1S/C33H35F3N6O3S/c1-5-46-32(41(21-43)29-18-23(4)11-16-28(29)22(2)3)39-31(44)37-17-7-9-24-8-6-10-25(19-24)30-38-20-42(40-30)26-12-14-27(15-13-26)45-33(34,35)36/h6,8,10-16,18-22H,5,7,9,17H2,1-4H3,(H,37,44)/b39-32-.
What are the key properties of ethyl N-formyl-N-(5-methyl-2-propan-2-ylphenyl)-N'-[3-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propylcarbamoyl]carbamimidothioate?
ethyl N-formyl-N-(5-methyl-2-propan-2-ylphenyl)-N'-[3-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propylcarbamoyl]carbamimidothioate has a molecular weight of 652.74 g/mol, XLogP of 7.68, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-formyl-N-(5-methyl-2-propan-2-ylphenyl)-N'-[3-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propylcarbamoyl]carbamimidothioate is sourced from PubChem (CID 144727688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).