N-[5-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]carbamothioylamino]-2-pyridinyl]-1,3-thiazole-4-carboxamide

C20H15F6N5OS2 — CID 3010086

IUPACN-[5-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]carbamothioylamino]-2-pyridinyl]-1,3-thiazole-4-carboxamide
SMILESC[C@H](NC(=S)Nc1ccc(NC(=O)c2cscn2)nc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H15F6N5OS2/c1-10(11-4-12(19(21,22)23)6-13(5-11)20(24,25)26)29-18(33)30-14-2-3-16(27-7-14)31-17(32)15-8-34-9-28-15/h2-10H,1H3,(H,27,31,32)(H2,29,30,33)/t10-/m0/s1
InChIKeyYYLROCOWYKXSDJ-JTQLQIEISA-N
MW519.50 g/mol
LogP5.88
Rot. Bonds5

About N-[5-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]carbamothioylamino]-2-pyridinyl]-1,3-thiazole-4-carboxamide

N-[5-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]carbamothioylamino]-2-pyridinyl]-1,3-thiazole-4-carboxamide (PubChem CID 3010086) has the molecular formula C20H15F6N5OS2 and a molecular weight of 519.50 g/mol. Its IUPAC name is N-[5-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]carbamothioylamino]-2-pyridinyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]carbamothioylamino]-2-pyridinyl]-1,3-thiazole-4-carboxamide
PubChem CID3010086
Molecular FormulaC20H15F6N5OS2
Molecular Weight519.50 g/mol
Exact Mass519.06
IUPAC NameN-[5-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]carbamothioylamino]-2-pyridinyl]-1,3-thiazole-4-carboxamide
SMILESC[C@H](NC(=S)Nc1ccc(NC(=O)c2cscn2)nc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H15F6N5OS2/c1-10(11-4-12(19(21,22)23)6-13(5-11)20(24,25)26)29-18(33)30-14-2-3-16(27-7-14)31-17(32)15-8-34-9-28-15/h2-10H,1H3,(H,27,31,32)(H2,29,30,33)/t10-/m0/s1
InChIKeyYYLROCOWYKXSDJ-JTQLQIEISA-N
XLogP5.88
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.50
LogP ≤ 55.88
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-[5-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]carbamothioylamino]-2-pyridinyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[5-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]carbamothioylamino]-2-pyridinyl]-1,3-thiazole-4-carboxamide (CID 3010086) is N-[5-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]carbamothioylamino]-2-pyridinyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[5-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]carbamothioylamino]-2-pyridinyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[5-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]carbamothioylamino]-2-pyridinyl]-1,3-thiazole-4-carboxamide is C[C@H](NC(=S)Nc1ccc(NC(=O)c2cscn2)nc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[5-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]carbamothioylamino]-2-pyridinyl]-1,3-thiazole-4-carboxamide?
The InChIKey is YYLROCOWYKXSDJ-JTQLQIEISA-N. The full InChI is InChI=1S/C20H15F6N5OS2/c1-10(11-4-12(19(21,22)23)6-13(5-11)20(24,25)26)29-18(33)30-14-2-3-16(27-7-14)31-17(32)15-8-34-9-28-15/h2-10H,1H3,(H,27,31,32)(H2,29,30,33)/t10-/m0/s1.
What are the key properties of N-[5-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]carbamothioylamino]-2-pyridinyl]-1,3-thiazole-4-carboxamide?
N-[5-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]carbamothioylamino]-2-pyridinyl]-1,3-thiazole-4-carboxamide has a molecular weight of 519.50 g/mol, XLogP of 5.88, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]carbamothioylamino]-2-pyridinyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3010086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).