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

C12H6F6N4O2S — CID 2739117

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]thiadiazole-4-carboxamide
SMILESO=C(NC(=O)c1csnn1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H6F6N4O2S/c13-11(14,15)5-1-6(12(16,17)18)3-7(2-5)19-10(24)20-9(23)8-4-25-22-21-8/h1-4H,(H2,19,20,23,24)
InChIKeyDANAVHDAIBILHK-UHFFFAOYSA-N
MW384.26 g/mol
LogP3.54
Rot. Bonds2

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

N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]thiadiazole-4-carboxamide (PubChem CID 2739117) has the molecular formula C12H6F6N4O2S and a molecular weight of 384.26 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]thiadiazole-4-carboxamide
PubChem CID2739117
Molecular FormulaC12H6F6N4O2S
Molecular Weight384.26 g/mol
Exact Mass384.01
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]thiadiazole-4-carboxamide
SMILESO=C(NC(=O)c1csnn1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H6F6N4O2S/c13-11(14,15)5-1-6(12(16,17)18)3-7(2-5)19-10(24)20-9(23)8-4-25-22-21-8/h1-4H,(H2,19,20,23,24)
InChIKeyDANAVHDAIBILHK-UHFFFAOYSA-N
XLogP3.54
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.26
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
N-[4-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-ylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide
CID 18463472
N-(1,2,3-thiadiazol-4-ylcarbonyl)-N'-[3-(trifluoromethyl)phenyl]thiourea
CID 1475498
N-(1,2,3-thiadiazol-4-ylcarbonyl)-N'-[4-(trifluoromethyl)phenyl]thiourea
CID 1475499
N-[3,5-bis(trifluoromethyl)phenyl]-1,2,3-thiadiazole-4-carboxamide
CID 2739115
N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-methylthiadiazole-5-carboxamide
CID 2804633
N-[4-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide
CID 9804718
N-[4-[[3-(dimethylamino)-5-(trifluoromethyl)phenyl]methylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide
CID 9869778
N-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide
CID 9911846

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]thiadiazole-4-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]thiadiazole-4-carboxamide (CID 2739117) is N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]thiadiazole-4-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]thiadiazole-4-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]thiadiazole-4-carboxamide is O=C(NC(=O)c1csnn1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]thiadiazole-4-carboxamide?
The InChIKey is DANAVHDAIBILHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F6N4O2S/c13-11(14,15)5-1-6(12(16,17)18)3-7(2-5)19-10(24)20-9(23)8-4-25-22-21-8/h1-4H,(H2,19,20,23,24).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]thiadiazole-4-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]thiadiazole-4-carboxamide has a molecular weight of 384.26 g/mol, XLogP of 3.54, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]thiadiazole-4-carboxamide is sourced from PubChem (CID 2739117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).