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

C18H11F6N5OS2 — CID 3003383

IUPACN-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide
SMILESO=C(Nc1ccc(NC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)c1csnn1
InChIInChI=1S/C18H11F6N5OS2/c19-17(20,21)9-5-10(18(22,23)24)7-13(6-9)27-16(31)26-12-3-1-11(2-4-12)25-15(30)14-8-32-29-28-14/h1-8H,(H,25,30)(H2,26,27,31)
InChIKeyFVEJUWCKIKESSP-UHFFFAOYSA-N
MW491.44 g/mol
LogP5.64
Rot. Bonds4

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

N-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide (PubChem CID 3003383) has the molecular formula C18H11F6N5OS2 and a molecular weight of 491.44 g/mol. Its IUPAC name is N-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide
PubChem CID3003383
Molecular FormulaC18H11F6N5OS2
Molecular Weight491.44 g/mol
Exact Mass491.03
IUPAC NameN-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide
SMILESO=C(Nc1ccc(NC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)c1csnn1
InChIInChI=1S/C18H11F6N5OS2/c19-17(20,21)9-5-10(18(22,23)24)7-13(6-9)27-16(31)26-12-3-1-11(2-4-12)25-15(30)14-8-32-29-28-14/h1-8H,(H,25,30)(H2,26,27,31)
InChIKeyFVEJUWCKIKESSP-UHFFFAOYSA-N
XLogP5.64
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.44
LogP ≤ 55.64
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]carbamothioylamino]phenyl]thiadiazole-4-carboxamide?
The IUPAC name of N-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide (CID 3003383) is N-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide.
What is the SMILES notation for N-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide?
The canonical SMILES for N-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide is O=C(Nc1ccc(NC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)c1csnn1.
What is the InChIKey of N-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide?
The InChIKey is FVEJUWCKIKESSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F6N5OS2/c19-17(20,21)9-5-10(18(22,23)24)7-13(6-9)27-16(31)26-12-3-1-11(2-4-12)25-15(30)14-8-32-29-28-14/h1-8H,(H,25,30)(H2,26,27,31).
What are the key properties of N-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide?
N-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide has a molecular weight of 491.44 g/mol, XLogP of 5.64, 4 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]carbamothioylamino]phenyl]thiadiazole-4-carboxamide is sourced from PubChem (CID 3003383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).