(2S)-2-(carbamoylamino)-N-methyl-4-methylsulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide

C15H20F3N3O2S — CID 94330881

IUPAC(2S)-2-(carbamoylamino)-N-methyl-4-methylsulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
SMILESCSCC[C@H](NC(N)=O)C(=O)N(C)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H20F3N3O2S/c1-21(13(22)12(7-8-24-2)20-14(19)23)9-10-3-5-11(6-4-10)15(16,17)18/h3-6,12H,7-9H2,1-2H3,(H3,19,20,23)/t12-/m0/s1
InChIKeyRDZRXHBFADLYRE-LBPRGKRZSA-N
MW363.41 g/mol
LogP2.45
Rot. Bonds7

About (2S)-2-(carbamoylamino)-N-methyl-4-methylsulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide

(2S)-2-(carbamoylamino)-N-methyl-4-methylsulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide (PubChem CID 94330881) has the molecular formula C15H20F3N3O2S and a molecular weight of 363.41 g/mol. Its IUPAC name is (2S)-2-(carbamoylamino)-N-methyl-4-methylsulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name(2S)-2-(carbamoylamino)-N-methyl-4-methylsulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
PubChem CID94330881
Molecular FormulaC15H20F3N3O2S
Molecular Weight363.41 g/mol
Exact Mass363.12
IUPAC Name(2S)-2-(carbamoylamino)-N-methyl-4-methylsulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
SMILESCSCC[C@H](NC(N)=O)C(=O)N(C)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H20F3N3O2S/c1-21(13(22)12(7-8-24-2)20-14(19)23)9-10-3-5-11(6-4-10)15(16,17)18/h3-6,12H,7-9H2,1-2H3,(H3,19,20,23)/t12-/m0/s1
InChIKeyRDZRXHBFADLYRE-LBPRGKRZSA-N
XLogP2.45
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(carbamoylamino)-N-methyl-4-methylsulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide?
The IUPAC name of (2S)-2-(carbamoylamino)-N-methyl-4-methylsulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide (CID 94330881) is (2S)-2-(carbamoylamino)-N-methyl-4-methylsulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide.
What is the SMILES notation for (2S)-2-(carbamoylamino)-N-methyl-4-methylsulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide?
The canonical SMILES for (2S)-2-(carbamoylamino)-N-methyl-4-methylsulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide is CSCC[C@H](NC(N)=O)C(=O)N(C)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S)-2-(carbamoylamino)-N-methyl-4-methylsulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide?
The InChIKey is RDZRXHBFADLYRE-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20F3N3O2S/c1-21(13(22)12(7-8-24-2)20-14(19)23)9-10-3-5-11(6-4-10)15(16,17)18/h3-6,12H,7-9H2,1-2H3,(H3,19,20,23)/t12-/m0/s1.
What are the key properties of (2S)-2-(carbamoylamino)-N-methyl-4-methylsulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide?
(2S)-2-(carbamoylamino)-N-methyl-4-methylsulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide has a molecular weight of 363.41 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(carbamoylamino)-N-methyl-4-methylsulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 94330881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).