N-[4-[1-[3,5-bis(trifluoromethyl)phenyl]propylcarbamothioylamino]phenyl]-1,3-thiazole-4-carboxamide

C22H18F6N4OS2 — CID 3010083

IUPACN-[4-[1-[3,5-bis(trifluoromethyl)phenyl]propylcarbamothioylamino]phenyl]-1,3-thiazole-4-carboxamide
SMILESCCC(NC(=S)Nc1ccc(NC(=O)c2cscn2)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H18F6N4OS2/c1-2-17(12-7-13(21(23,24)25)9-14(8-12)22(26,27)28)32-20(34)31-16-5-3-15(4-6-16)30-19(33)18-10-35-11-29-18/h3-11,17H,2H2,1H3,(H,30,33)(H2,31,32,34)
InChIKeyDTHRZUMRNNVTLT-UHFFFAOYSA-N
MW532.54 g/mol
LogP6.87
Rot. Bonds6

About N-[4-[1-[3,5-bis(trifluoromethyl)phenyl]propylcarbamothioylamino]phenyl]-1,3-thiazole-4-carboxamide

N-[4-[1-[3,5-bis(trifluoromethyl)phenyl]propylcarbamothioylamino]phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 3010083) has the molecular formula C22H18F6N4OS2 and a molecular weight of 532.54 g/mol. Its IUPAC name is N-[4-[1-[3,5-bis(trifluoromethyl)phenyl]propylcarbamothioylamino]phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[1-[3,5-bis(trifluoromethyl)phenyl]propylcarbamothioylamino]phenyl]-1,3-thiazole-4-carboxamide
PubChem CID3010083
Molecular FormulaC22H18F6N4OS2
Molecular Weight532.54 g/mol
Exact Mass532.08
IUPAC NameN-[4-[1-[3,5-bis(trifluoromethyl)phenyl]propylcarbamothioylamino]phenyl]-1,3-thiazole-4-carboxamide
SMILESCCC(NC(=S)Nc1ccc(NC(=O)c2cscn2)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H18F6N4OS2/c1-2-17(12-7-13(21(23,24)25)9-14(8-12)22(26,27)28)32-20(34)31-16-5-3-15(4-6-16)30-19(33)18-10-35-11-29-18/h3-11,17H,2H2,1H3,(H,30,33)(H2,31,32,34)
InChIKeyDTHRZUMRNNVTLT-UHFFFAOYSA-N
XLogP6.87
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.54
LogP ≤ 56.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[3,5-bis(trifluoromethyl)phenyl]propylcarbamothioylamino]phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-[1-[3,5-bis(trifluoromethyl)phenyl]propylcarbamothioylamino]phenyl]-1,3-thiazole-4-carboxamide (CID 3010083) is N-[4-[1-[3,5-bis(trifluoromethyl)phenyl]propylcarbamothioylamino]phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-[1-[3,5-bis(trifluoromethyl)phenyl]propylcarbamothioylamino]phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-[1-[3,5-bis(trifluoromethyl)phenyl]propylcarbamothioylamino]phenyl]-1,3-thiazole-4-carboxamide is CCC(NC(=S)Nc1ccc(NC(=O)c2cscn2)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[4-[1-[3,5-bis(trifluoromethyl)phenyl]propylcarbamothioylamino]phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is DTHRZUMRNNVTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F6N4OS2/c1-2-17(12-7-13(21(23,24)25)9-14(8-12)22(26,27)28)32-20(34)31-16-5-3-15(4-6-16)30-19(33)18-10-35-11-29-18/h3-11,17H,2H2,1H3,(H,30,33)(H2,31,32,34).
What are the key properties of N-[4-[1-[3,5-bis(trifluoromethyl)phenyl]propylcarbamothioylamino]phenyl]-1,3-thiazole-4-carboxamide?
N-[4-[1-[3,5-bis(trifluoromethyl)phenyl]propylcarbamothioylamino]phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 532.54 g/mol, XLogP of 6.87, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[3,5-bis(trifluoromethyl)phenyl]propylcarbamothioylamino]phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3010083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).