(2S)-N-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-N,3-dimethylbutanamide

C22H23F6N3OS — CID 25223335

IUPAC(2S)-N-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-N,3-dimethylbutanamide
SMILESCC(C)[C@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C22H23F6N3OS/c1-13(2)18(19(32)31(3)12-14-7-5-4-6-8-14)30-20(33)29-17-10-15(21(23,24)25)9-16(11-17)22(26,27)28/h4-11,13,18H,12H2,1-3H3,(H2,29,30,33)/t18-/m0/s1
InChIKeyKJMHWELIPFCBCR-SFHVURJKSA-N
MW491.50 g/mol
LogP5.69
Rot. Bonds6

About (2S)-N-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-N,3-dimethylbutanamide

(2S)-N-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-N,3-dimethylbutanamide (PubChem CID 25223335) has the molecular formula C22H23F6N3OS and a molecular weight of 491.50 g/mol. Its IUPAC name is (2S)-N-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-N,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-N-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-N,3-dimethylbutanamide
PubChem CID25223335
Molecular FormulaC22H23F6N3OS
Molecular Weight491.50 g/mol
Exact Mass491.15
IUPAC Name(2S)-N-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-N,3-dimethylbutanamide
SMILESCC(C)[C@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C22H23F6N3OS/c1-13(2)18(19(32)31(3)12-14-7-5-4-6-8-14)30-20(33)29-17-10-15(21(23,24)25)9-16(11-17)22(26,27)28/h4-11,13,18H,12H2,1-3H3,(H2,29,30,33)/t18-/m0/s1
InChIKeyKJMHWELIPFCBCR-SFHVURJKSA-N
XLogP5.69
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.50
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (2S)-N-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-N,3-dimethylbutanamide?
The IUPAC name of (2S)-N-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-N,3-dimethylbutanamide (CID 25223335) is (2S)-N-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-N,3-dimethylbutanamide.
What is the SMILES notation for (2S)-N-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-N,3-dimethylbutanamide?
The canonical SMILES for (2S)-N-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-N,3-dimethylbutanamide is CC(C)[C@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)N(C)Cc1ccccc1.
What is the InChIKey of (2S)-N-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-N,3-dimethylbutanamide?
The InChIKey is KJMHWELIPFCBCR-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23F6N3OS/c1-13(2)18(19(32)31(3)12-14-7-5-4-6-8-14)30-20(33)29-17-10-15(21(23,24)25)9-16(11-17)22(26,27)28/h4-11,13,18H,12H2,1-3H3,(H2,29,30,33)/t18-/m0/s1.
What are the key properties of (2S)-N-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-N,3-dimethylbutanamide?
(2S)-N-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-N,3-dimethylbutanamide has a molecular weight of 491.50 g/mol, XLogP of 5.69, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-N,3-dimethylbutanamide is sourced from PubChem (CID 25223335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).