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

C25H17F6N5OS2 — CID 3010079

IUPACN-[4-[[[3,5-bis(trifluoromethyl)phenyl]-phenylmethyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide
SMILESO=C(Nc1ccc(NC(=S)NC(c2ccccc2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)c1csnn1
InChIInChI=1S/C25H17F6N5OS2/c26-24(27,28)16-10-15(11-17(12-16)25(29,30)31)21(14-4-2-1-3-5-14)34-23(38)33-19-8-6-18(7-9-19)32-22(37)20-13-39-36-35-20/h1-13,21H,(H,32,37)(H2,33,34,38)
InChIKeyYAQRJLWBNCDCKB-UHFFFAOYSA-N
MW581.57 g/mol
LogP6.90
Rot. Bonds6

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

N-[4-[[[3,5-bis(trifluoromethyl)phenyl]-phenylmethyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide (PubChem CID 3010079) has the molecular formula C25H17F6N5OS2 and a molecular weight of 581.57 g/mol. Its IUPAC name is N-[4-[[[3,5-bis(trifluoromethyl)phenyl]-phenylmethyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[[[3,5-bis(trifluoromethyl)phenyl]-phenylmethyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide
PubChem CID3010079
Molecular FormulaC25H17F6N5OS2
Molecular Weight581.57 g/mol
Exact Mass581.08
IUPAC NameN-[4-[[[3,5-bis(trifluoromethyl)phenyl]-phenylmethyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide
SMILESO=C(Nc1ccc(NC(=S)NC(c2ccccc2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)c1csnn1
InChIInChI=1S/C25H17F6N5OS2/c26-24(27,28)16-10-15(11-17(12-16)25(29,30)31)21(14-4-2-1-3-5-14)34-23(38)33-19-8-6-18(7-9-19)32-22(37)20-13-39-36-35-20/h1-13,21H,(H,32,37)(H2,33,34,38)
InChIKeyYAQRJLWBNCDCKB-UHFFFAOYSA-N
XLogP6.90
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.57
LogP ≤ 56.90
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]-phenylmethyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide?
The IUPAC name of N-[4-[[[3,5-bis(trifluoromethyl)phenyl]-phenylmethyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide (CID 3010079) is N-[4-[[[3,5-bis(trifluoromethyl)phenyl]-phenylmethyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide.
What is the SMILES notation for N-[4-[[[3,5-bis(trifluoromethyl)phenyl]-phenylmethyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide?
The canonical SMILES for N-[4-[[[3,5-bis(trifluoromethyl)phenyl]-phenylmethyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide is O=C(Nc1ccc(NC(=S)NC(c2ccccc2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)c1csnn1.
What is the InChIKey of N-[4-[[[3,5-bis(trifluoromethyl)phenyl]-phenylmethyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide?
The InChIKey is YAQRJLWBNCDCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F6N5OS2/c26-24(27,28)16-10-15(11-17(12-16)25(29,30)31)21(14-4-2-1-3-5-14)34-23(38)33-19-8-6-18(7-9-19)32-22(37)20-13-39-36-35-20/h1-13,21H,(H,32,37)(H2,33,34,38).
What are the key properties of N-[4-[[[3,5-bis(trifluoromethyl)phenyl]-phenylmethyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide?
N-[4-[[[3,5-bis(trifluoromethyl)phenyl]-phenylmethyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide has a molecular weight of 581.57 g/mol, XLogP of 6.90, 6 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]-phenylmethyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide is sourced from PubChem (CID 3010079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).