N-[4-[1-[3,5-bis(trifluoromethyl)phenyl]butylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide

C22H19F6N5OS2 — CID 3010078

IUPACN-[4-[1-[3,5-bis(trifluoromethyl)phenyl]butylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide
SMILESCCCC(NC(=S)Nc1ccc(NC(=O)c2csnn2)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H19F6N5OS2/c1-2-3-17(12-8-13(21(23,24)25)10-14(9-12)22(26,27)28)31-20(35)30-16-6-4-15(5-7-16)29-19(34)18-11-36-33-32-18/h4-11,17H,2-3H2,1H3,(H,29,34)(H2,30,31,35)
InChIKeyXAWRTLXUYCKZQB-UHFFFAOYSA-N
MW547.55 g/mol
LogP6.66
Rot. Bonds7

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

N-[4-[1-[3,5-bis(trifluoromethyl)phenyl]butylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide (PubChem CID 3010078) has the molecular formula C22H19F6N5OS2 and a molecular weight of 547.55 g/mol. Its IUPAC name is N-[4-[1-[3,5-bis(trifluoromethyl)phenyl]butylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[1-[3,5-bis(trifluoromethyl)phenyl]butylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide
PubChem CID3010078
Molecular FormulaC22H19F6N5OS2
Molecular Weight547.55 g/mol
Exact Mass547.09
IUPAC NameN-[4-[1-[3,5-bis(trifluoromethyl)phenyl]butylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide
SMILESCCCC(NC(=S)Nc1ccc(NC(=O)c2csnn2)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H19F6N5OS2/c1-2-3-17(12-8-13(21(23,24)25)10-14(9-12)22(26,27)28)31-20(35)30-16-6-4-15(5-7-16)29-19(34)18-11-36-33-32-18/h4-11,17H,2-3H2,1H3,(H,29,34)(H2,30,31,35)
InChIKeyXAWRTLXUYCKZQB-UHFFFAOYSA-N
XLogP6.66
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.55
LogP ≤ 56.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-Thiazolecarboxamide, N-[4-[[[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]amino]thioxomethyl]amino]phenyl]-
CID 3010082
N-[4-[1-[3,5-bis(trifluoromethyl)phenyl]propylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide
CID 3010077
4-Thiazolecarboxamide, N-[4-[[[[1-[3,5-bis(trifluoromethyl)phenyl]propyl]amino]thioxomethyl]amino]phenyl]-
CID 3010083
N-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide
CID 3003383
N-[4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide
CID 3010074
N-[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide
CID 3010075
N-[4-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide
CID 3010076
1,2,3-Thiadiazole-4-carboxamide, N-[4-[[[[[3,5-bis(trifluoromethyl)phenyl]phenylmethyl]amino]thioxomethyl]amino]phenyl]-
CID 3010079
4-Thiazolecarboxamide, N-[4-[[[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]amino]thioxomethyl]amino]phenyl]-
CID 3010081
N-[4-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-ylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide
CID 18463472
N-(4-ethylphenyl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]thiadiazole-4-carboxamide
CID 1452372
N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(4-propan-2-ylphenyl)thiadiazole-4-carboxamide
CID 1452399

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[3,5-bis(trifluoromethyl)phenyl]butylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide?
The IUPAC name of N-[4-[1-[3,5-bis(trifluoromethyl)phenyl]butylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide (CID 3010078) is N-[4-[1-[3,5-bis(trifluoromethyl)phenyl]butylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide.
What is the SMILES notation for N-[4-[1-[3,5-bis(trifluoromethyl)phenyl]butylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide?
The canonical SMILES for N-[4-[1-[3,5-bis(trifluoromethyl)phenyl]butylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide is CCCC(NC(=S)Nc1ccc(NC(=O)c2csnn2)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]butylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide?
The InChIKey is XAWRTLXUYCKZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F6N5OS2/c1-2-3-17(12-8-13(21(23,24)25)10-14(9-12)22(26,27)28)31-20(35)30-16-6-4-15(5-7-16)29-19(34)18-11-36-33-32-18/h4-11,17H,2-3H2,1H3,(H,29,34)(H2,30,31,35).
What are the key properties of N-[4-[1-[3,5-bis(trifluoromethyl)phenyl]butylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide?
N-[4-[1-[3,5-bis(trifluoromethyl)phenyl]butylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide has a molecular weight of 547.55 g/mol, XLogP of 6.66, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[3,5-bis(trifluoromethyl)phenyl]butylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide is sourced from PubChem (CID 3010078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).