N-benzyl-N-ethyl-3-methylbutanethioamide

C14H21NS — CID 91533553

IUPACN-benzyl-N-ethyl-3-methylbutanethioamide
SMILESCCN(Cc1ccccc1)C(=S)CC(C)C
InChIInChI=1S/C14H21NS/c1-4-15(14(16)10-12(2)3)11-13-8-6-5-7-9-13/h5-9,12H,4,10-11H2,1-3H3
InChIKeyJQHBXFPSHJTJKE-UHFFFAOYSA-N
MW235.40 g/mol
LogP3.88
Rot. Bonds5

About N-benzyl-N-ethyl-3-methylbutanethioamide

N-benzyl-N-ethyl-3-methylbutanethioamide (PubChem CID 91533553) has the molecular formula C14H21NS and a molecular weight of 235.40 g/mol. Its IUPAC name is N-benzyl-N-ethyl-3-methylbutanethioamide.

Molecular Properties

Compound NameN-benzyl-N-ethyl-3-methylbutanethioamide
PubChem CID91533553
Molecular FormulaC14H21NS
Molecular Weight235.40 g/mol
Exact Mass235.14
IUPAC NameN-benzyl-N-ethyl-3-methylbutanethioamide
SMILESCCN(Cc1ccccc1)C(=S)CC(C)C
InChIInChI=1S/C14H21NS/c1-4-15(14(16)10-12(2)3)11-13-8-6-5-7-9-13/h5-9,12H,4,10-11H2,1-3H3
InChIKeyJQHBXFPSHJTJKE-UHFFFAOYSA-N
XLogP3.88
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.40
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-benzyl-N-ethyl-3-methylbutanethioamide?
The IUPAC name of N-benzyl-N-ethyl-3-methylbutanethioamide (CID 91533553) is N-benzyl-N-ethyl-3-methylbutanethioamide.
What is the SMILES notation for N-benzyl-N-ethyl-3-methylbutanethioamide?
The canonical SMILES for N-benzyl-N-ethyl-3-methylbutanethioamide is CCN(Cc1ccccc1)C(=S)CC(C)C.
What is the InChIKey of N-benzyl-N-ethyl-3-methylbutanethioamide?
The InChIKey is JQHBXFPSHJTJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NS/c1-4-15(14(16)10-12(2)3)11-13-8-6-5-7-9-13/h5-9,12H,4,10-11H2,1-3H3.
What are the key properties of N-benzyl-N-ethyl-3-methylbutanethioamide?
N-benzyl-N-ethyl-3-methylbutanethioamide has a molecular weight of 235.40 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-ethyl-3-methylbutanethioamide is sourced from PubChem (CID 91533553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).