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

C21H17F6N5OS2 — CID 3010077

IUPACN-[4-[1-[3,5-bis(trifluoromethyl)phenyl]propylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide
SMILESCCC(NC(=S)Nc1ccc(NC(=O)c2csnn2)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H17F6N5OS2/c1-2-16(11-7-12(20(22,23)24)9-13(8-11)21(25,26)27)30-19(34)29-15-5-3-14(4-6-15)28-18(33)17-10-35-32-31-17/h3-10,16H,2H2,1H3,(H,28,33)(H2,29,30,34)
InChIKeyPIBISHIYCBWNHA-UHFFFAOYSA-N
MW533.52 g/mol
LogP6.27
Rot. Bonds6

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

N-[4-[1-[3,5-bis(trifluoromethyl)phenyl]propylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide (PubChem CID 3010077) has the molecular formula C21H17F6N5OS2 and a molecular weight of 533.52 g/mol. Its IUPAC name is N-[4-[1-[3,5-bis(trifluoromethyl)phenyl]propylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[1-[3,5-bis(trifluoromethyl)phenyl]propylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide
PubChem CID3010077
Molecular FormulaC21H17F6N5OS2
Molecular Weight533.52 g/mol
Exact Mass533.08
IUPAC NameN-[4-[1-[3,5-bis(trifluoromethyl)phenyl]propylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide
SMILESCCC(NC(=S)Nc1ccc(NC(=O)c2csnn2)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H17F6N5OS2/c1-2-16(11-7-12(20(22,23)24)9-13(8-11)21(25,26)27)30-19(34)29-15-5-3-14(4-6-15)28-18(33)17-10-35-32-31-17/h3-10,16H,2H2,1H3,(H,28,33)(H2,29,30,34)
InChIKeyPIBISHIYCBWNHA-UHFFFAOYSA-N
XLogP6.27
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.52
LogP ≤ 56.27
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]butylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide
CID 3010078
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]propylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide?
The IUPAC name of N-[4-[1-[3,5-bis(trifluoromethyl)phenyl]propylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide (CID 3010077) is N-[4-[1-[3,5-bis(trifluoromethyl)phenyl]propylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide.
What is the SMILES notation for N-[4-[1-[3,5-bis(trifluoromethyl)phenyl]propylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide?
The canonical SMILES for N-[4-[1-[3,5-bis(trifluoromethyl)phenyl]propylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide is CCC(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]propylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide?
The InChIKey is PIBISHIYCBWNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F6N5OS2/c1-2-16(11-7-12(20(22,23)24)9-13(8-11)21(25,26)27)30-19(34)29-15-5-3-14(4-6-15)28-18(33)17-10-35-32-31-17/h3-10,16H,2H2,1H3,(H,28,33)(H2,29,30,34).
What are the key properties of N-[4-[1-[3,5-bis(trifluoromethyl)phenyl]propylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide?
N-[4-[1-[3,5-bis(trifluoromethyl)phenyl]propylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide has a molecular weight of 533.52 g/mol, XLogP of 6.27, 6 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]propylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide is sourced from PubChem (CID 3010077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).