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

C20H15F6N5OS2 — CID 3010076

IUPACN-[4-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide
SMILESC[C@H](NC(=S)Nc1ccc(NC(=O)c2csnn2)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H15F6N5OS2/c1-10(11-6-12(19(21,22)23)8-13(7-11)20(24,25)26)27-18(33)29-15-4-2-14(3-5-15)28-17(32)16-9-34-31-30-16/h2-10H,1H3,(H,28,32)(H2,27,29,33)/t10-/m0/s1
InChIKeyNYXVGOWSKXDLMN-JTQLQIEISA-N
MW519.50 g/mol
LogP5.88
Rot. Bonds5

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

N-[4-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide (PubChem CID 3010076) has the molecular formula C20H15F6N5OS2 and a molecular weight of 519.50 g/mol. Its IUPAC name is N-[4-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide
PubChem CID3010076
Molecular FormulaC20H15F6N5OS2
Molecular Weight519.50 g/mol
Exact Mass519.06
IUPAC NameN-[4-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide
SMILESC[C@H](NC(=S)Nc1ccc(NC(=O)c2csnn2)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H15F6N5OS2/c1-10(11-6-12(19(21,22)23)8-13(7-11)20(24,25)26)27-18(33)29-15-4-2-14(3-5-15)28-17(32)16-9-34-31-30-16/h2-10H,1H3,(H,28,32)(H2,27,29,33)/t10-/m0/s1
InChIKeyNYXVGOWSKXDLMN-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-[4-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide?
The IUPAC name of N-[4-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide (CID 3010076) is N-[4-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide.
What is the SMILES notation for N-[4-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide?
The canonical SMILES for N-[4-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide is C[C@H](NC(=S)Nc1ccc(NC(=O)c2csnn2)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[4-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide?
The InChIKey is NYXVGOWSKXDLMN-JTQLQIEISA-N. The full InChI is InChI=1S/C20H15F6N5OS2/c1-10(11-6-12(19(21,22)23)8-13(7-11)20(24,25)26)27-18(33)29-15-4-2-14(3-5-15)28-17(32)16-9-34-31-30-16/h2-10H,1H3,(H,28,32)(H2,27,29,33)/t10-/m0/s1.
What are the key properties of N-[4-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide?
N-[4-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]carbamothioylamino]phenyl]thiadiazole-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-[4-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide is sourced from PubChem (CID 3010076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).