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

C21H16F6N4OS2 — CID 3010081

IUPACN-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]carbamothioylamino]phenyl]-1,3-thiazole-4-carboxamide
SMILESC[C@@H](NC(=S)Nc1ccc(NC(=O)c2cscn2)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H16F6N4OS2/c1-11(12-6-13(20(22,23)24)8-14(7-12)21(25,26)27)29-19(33)31-16-4-2-15(3-5-16)30-18(32)17-9-34-10-28-17/h2-11H,1H3,(H,30,32)(H2,29,31,33)/t11-/m1/s1
InChIKeyNKTPIWMJHDVAPY-LLVKDONJSA-N
MW518.51 g/mol
LogP6.48
Rot. Bonds5

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

N-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]carbamothioylamino]phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 3010081) has the molecular formula C21H16F6N4OS2 and a molecular weight of 518.51 g/mol. Its IUPAC name is N-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]carbamothioylamino]phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]carbamothioylamino]phenyl]-1,3-thiazole-4-carboxamide
PubChem CID3010081
Molecular FormulaC21H16F6N4OS2
Molecular Weight518.51 g/mol
Exact Mass518.07
IUPAC NameN-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]carbamothioylamino]phenyl]-1,3-thiazole-4-carboxamide
SMILESC[C@@H](NC(=S)Nc1ccc(NC(=O)c2cscn2)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H16F6N4OS2/c1-11(12-6-13(20(22,23)24)8-14(7-12)21(25,26)27)29-19(33)31-16-4-2-15(3-5-16)30-18(32)17-9-34-10-28-17/h2-11H,1H3,(H,30,32)(H2,29,31,33)/t11-/m1/s1
InChIKeyNKTPIWMJHDVAPY-LLVKDONJSA-N
XLogP6.48
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.51
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]carbamothioylamino]phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]carbamothioylamino]phenyl]-1,3-thiazole-4-carboxamide (CID 3010081) is N-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]carbamothioylamino]phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]carbamothioylamino]phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]carbamothioylamino]phenyl]-1,3-thiazole-4-carboxamide is C[C@@H](NC(=S)Nc1ccc(NC(=O)c2cscn2)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]carbamothioylamino]phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is NKTPIWMJHDVAPY-LLVKDONJSA-N. The full InChI is InChI=1S/C21H16F6N4OS2/c1-11(12-6-13(20(22,23)24)8-14(7-12)21(25,26)27)29-19(33)31-16-4-2-15(3-5-16)30-18(32)17-9-34-10-28-17/h2-11H,1H3,(H,30,32)(H2,29,31,33)/t11-/m1/s1.
What are the key properties of N-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]carbamothioylamino]phenyl]-1,3-thiazole-4-carboxamide?
N-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]carbamothioylamino]phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 518.51 g/mol, XLogP of 6.48, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]carbamothioylamino]phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3010081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).