[N-[4-[4-chloro-3-(trifluoromethyl)benzoyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl] methanimidothioate

C21H19ClF3N3O3S — CID 144571951

IUPAC[N-[4-[4-chloro-3-(trifluoromethyl)benzoyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl] methanimidothioate
SMILES[H]/N=C(\S/C=N/[H])N(C(=O)OC(C)(C)C)c1ccc(C(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H19ClF3N3O3S/c1-20(2,3)31-19(30)28(18(27)32-11-26)14-7-4-12(5-8-14)17(29)13-6-9-16(22)15(10-13)21(23,24)25/h4-11,26-27H,1-3H3/b26-11+,27-18-
InChIKeyDJJXQGMOUZSRKY-SUPGXSJCSA-N
MW485.92 g/mol
LogP6.61
Rot. Bonds4

About [N-[4-[4-chloro-3-(trifluoromethyl)benzoyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl] methanimidothioate

[N-[4-[4-chloro-3-(trifluoromethyl)benzoyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl] methanimidothioate (PubChem CID 144571951) has the molecular formula C21H19ClF3N3O3S and a molecular weight of 485.92 g/mol. Its IUPAC name is [N-[4-[4-chloro-3-(trifluoromethyl)benzoyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl] methanimidothioate.

Molecular Properties

Compound Name[N-[4-[4-chloro-3-(trifluoromethyl)benzoyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl] methanimidothioate
PubChem CID144571951
Molecular FormulaC21H19ClF3N3O3S
Molecular Weight485.92 g/mol
Exact Mass485.08
IUPAC Name[N-[4-[4-chloro-3-(trifluoromethyl)benzoyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl] methanimidothioate
SMILES[H]/N=C(\S/C=N/[H])N(C(=O)OC(C)(C)C)c1ccc(C(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H19ClF3N3O3S/c1-20(2,3)31-19(30)28(18(27)32-11-26)14-7-4-12(5-8-14)17(29)13-6-9-16(22)15(10-13)21(23,24)25/h4-11,26-27H,1-3H3/b26-11+,27-18-
InChIKeyDJJXQGMOUZSRKY-SUPGXSJCSA-N
XLogP6.61
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.92
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[4-chloro-3-(trifluoromethyl)benzoyl]phenyl]-N-(1,3,4-thiadiazol-2-yl)carbamate
CID 118233400
tert-butyl N-[4-[4-chloro-3-(trifluoromethyl)benzoyl]phenyl]carbamate
CID 153379653
tert-butyl N-[4-(4-chloro-3-methylbenzoyl)phenyl]carbamate
CID 157591852

Frequently Asked Questions

What is the IUPAC name of [N-[4-[4-chloro-3-(trifluoromethyl)benzoyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl] methanimidothioate?
The IUPAC name of [N-[4-[4-chloro-3-(trifluoromethyl)benzoyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl] methanimidothioate (CID 144571951) is [N-[4-[4-chloro-3-(trifluoromethyl)benzoyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl] methanimidothioate.
What is the SMILES notation for [N-[4-[4-chloro-3-(trifluoromethyl)benzoyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl] methanimidothioate?
The canonical SMILES for [N-[4-[4-chloro-3-(trifluoromethyl)benzoyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl] methanimidothioate is [H]/N=C(\S/C=N/[H])N(C(=O)OC(C)(C)C)c1ccc(C(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of [N-[4-[4-chloro-3-(trifluoromethyl)benzoyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl] methanimidothioate?
The InChIKey is DJJXQGMOUZSRKY-SUPGXSJCSA-N. The full InChI is InChI=1S/C21H19ClF3N3O3S/c1-20(2,3)31-19(30)28(18(27)32-11-26)14-7-4-12(5-8-14)17(29)13-6-9-16(22)15(10-13)21(23,24)25/h4-11,26-27H,1-3H3/b26-11+,27-18-.
What are the key properties of [N-[4-[4-chloro-3-(trifluoromethyl)benzoyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl] methanimidothioate?
[N-[4-[4-chloro-3-(trifluoromethyl)benzoyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl] methanimidothioate has a molecular weight of 485.92 g/mol, XLogP of 6.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [N-[4-[4-chloro-3-(trifluoromethyl)benzoyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl] methanimidothioate is sourced from PubChem (CID 144571951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).