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

C19H13F6N5OS2 — CID 3010074

IUPACN-[4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide
SMILESO=C(Nc1ccc(NC(=S)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)c1csnn1
InChIInChI=1S/C19H13F6N5OS2/c20-18(21,22)11-5-10(6-12(7-11)19(23,24)25)8-26-17(32)28-14-3-1-13(2-4-14)27-16(31)15-9-33-30-29-15/h1-7,9H,8H2,(H,27,31)(H2,26,28,32)
InChIKeyOPXXKJRRUZKISP-UHFFFAOYSA-N
MW505.47 g/mol
LogP5.31
Rot. Bonds5

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

N-[4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide (PubChem CID 3010074) has the molecular formula C19H13F6N5OS2 and a molecular weight of 505.47 g/mol. Its IUPAC name is N-[4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide
PubChem CID3010074
Molecular FormulaC19H13F6N5OS2
Molecular Weight505.47 g/mol
Exact Mass505.05
IUPAC NameN-[4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide
SMILESO=C(Nc1ccc(NC(=S)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)c1csnn1
InChIInChI=1S/C19H13F6N5OS2/c20-18(21,22)11-5-10(6-12(7-11)19(23,24)25)8-26-17(32)28-14-3-1-13(2-4-14)27-16(31)15-9-33-30-29-15/h1-7,9H,8H2,(H,27,31)(H2,26,28,32)
InChIKeyOPXXKJRRUZKISP-UHFFFAOYSA-N
XLogP5.31
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.47
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide?
The IUPAC name of N-[4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide (CID 3010074) is N-[4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide.
What is the SMILES notation for N-[4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide?
The canonical SMILES for N-[4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide is O=C(Nc1ccc(NC(=S)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)c1csnn1.
What is the InChIKey of N-[4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide?
The InChIKey is OPXXKJRRUZKISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F6N5OS2/c20-18(21,22)11-5-10(6-12(7-11)19(23,24)25)8-26-17(32)28-14-3-1-13(2-4-14)27-16(31)15-9-33-30-29-15/h1-7,9H,8H2,(H,27,31)(H2,26,28,32).
What are the key properties of N-[4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide?
N-[4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide has a molecular weight of 505.47 g/mol, XLogP of 5.31, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide is sourced from PubChem (CID 3010074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).