N-[5-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamothioylamino]-2-pyridinyl]thiadiazole-4-carboxamide

C18H12F6N6OS2 — CID 3010084

IUPACN-[5-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamothioylamino]-2-pyridinyl]thiadiazole-4-carboxamide
SMILESO=C(Nc1ccc(NC(=S)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cn1)c1csnn1
InChIInChI=1S/C18H12F6N6OS2/c19-17(20,21)10-3-9(4-11(5-10)18(22,23)24)6-26-16(32)27-12-1-2-14(25-7-12)28-15(31)13-8-33-30-29-13/h1-5,7-8H,6H2,(H,25,28,31)(H2,26,27,32)
InChIKeyQSFBZWAUGYEUEW-UHFFFAOYSA-N
MW506.46 g/mol
LogP4.71
Rot. Bonds5

About N-[5-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamothioylamino]-2-pyridinyl]thiadiazole-4-carboxamide

N-[5-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamothioylamino]-2-pyridinyl]thiadiazole-4-carboxamide (PubChem CID 3010084) has the molecular formula C18H12F6N6OS2 and a molecular weight of 506.46 g/mol. Its IUPAC name is N-[5-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamothioylamino]-2-pyridinyl]thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamothioylamino]-2-pyridinyl]thiadiazole-4-carboxamide
PubChem CID3010084
Molecular FormulaC18H12F6N6OS2
Molecular Weight506.46 g/mol
Exact Mass506.04
IUPAC NameN-[5-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamothioylamino]-2-pyridinyl]thiadiazole-4-carboxamide
SMILESO=C(Nc1ccc(NC(=S)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cn1)c1csnn1
InChIInChI=1S/C18H12F6N6OS2/c19-17(20,21)10-3-9(4-11(5-10)18(22,23)24)6-26-16(32)27-12-1-2-14(25-7-12)28-15(31)13-8-33-30-29-13/h1-5,7-8H,6H2,(H,25,28,31)(H2,26,27,32)
InChIKeyQSFBZWAUGYEUEW-UHFFFAOYSA-N
XLogP4.71
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.46
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[5-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamothioylamino]-2-pyridinyl]thiadiazole-4-carboxamide?
The IUPAC name of N-[5-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamothioylamino]-2-pyridinyl]thiadiazole-4-carboxamide (CID 3010084) is N-[5-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamothioylamino]-2-pyridinyl]thiadiazole-4-carboxamide.
What is the SMILES notation for N-[5-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamothioylamino]-2-pyridinyl]thiadiazole-4-carboxamide?
The canonical SMILES for N-[5-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamothioylamino]-2-pyridinyl]thiadiazole-4-carboxamide is O=C(Nc1ccc(NC(=S)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cn1)c1csnn1.
What is the InChIKey of N-[5-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamothioylamino]-2-pyridinyl]thiadiazole-4-carboxamide?
The InChIKey is QSFBZWAUGYEUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F6N6OS2/c19-17(20,21)10-3-9(4-11(5-10)18(22,23)24)6-26-16(32)27-12-1-2-14(25-7-12)28-15(31)13-8-33-30-29-13/h1-5,7-8H,6H2,(H,25,28,31)(H2,26,27,32).
What are the key properties of N-[5-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamothioylamino]-2-pyridinyl]thiadiazole-4-carboxamide?
N-[5-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamothioylamino]-2-pyridinyl]thiadiazole-4-carboxamide has a molecular weight of 506.46 g/mol, XLogP of 4.71, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamothioylamino]-2-pyridinyl]thiadiazole-4-carboxamide is sourced from PubChem (CID 3010084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).