2-[benzyl(methyl)amino]-1-[methyl(methylidene)-λ4-sulfanyl]ethanone

C12H17NOS — CID 163563150

IUPAC2-[benzyl(methyl)amino]-1-[methyl(methylidene)-λ4-sulfanyl]ethanone
SMILESC=S(C)C(=O)CN(C)Cc1ccccc1
InChIInChI=1S/C12H17NOS/c1-13(10-12(14)15(2)3)9-11-7-5-4-6-8-11/h4-8H,2,9-10H2,1,3H3
InChIKeyFSYSHKHQXHJSEJ-UHFFFAOYSA-N
MW223.34 g/mol
LogP1.98
Rot. Bonds4

About 2-[benzyl(methyl)amino]-1-[methyl(methylidene)-λ4-sulfanyl]ethanone

2-[benzyl(methyl)amino]-1-[methyl(methylidene)-λ4-sulfanyl]ethanone (PubChem CID 163563150) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is 2-[benzyl(methyl)amino]-1-[methyl(methylidene)-λ4-sulfanyl]ethanone.

Molecular Properties

Compound Name2-[benzyl(methyl)amino]-1-[methyl(methylidene)-λ4-sulfanyl]ethanone
PubChem CID163563150
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name2-[benzyl(methyl)amino]-1-[methyl(methylidene)-λ4-sulfanyl]ethanone
SMILESC=S(C)C(=O)CN(C)Cc1ccccc1
InChIInChI=1S/C12H17NOS/c1-13(10-12(14)15(2)3)9-11-7-5-4-6-8-11/h4-8H,2,9-10H2,1,3H3
InChIKeyFSYSHKHQXHJSEJ-UHFFFAOYSA-N
XLogP1.98
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-[benzyl(methyl)amino]acetyl chloride
CID 39254606
N-benzyl-N-methyl-1-phenylmethanamine;oxalic acid
CID 163328136
2-[benzyl(methyl)amino]-N,N-bis(prop-2-enyl)acetamide
CID 54808897
5-[benzyl(methyl)amino]pentanoic acid
CID 28972352
2-[benzyl(methyl)amino]-N-prop-2-enylacetamide
CID 51072751
2-[benzyl(methyl)amino]-N-propan-2-ylacetamide
CID 54808895
2-[benzyl(methyl)amino]-N-(2-phenylethyl)acetamide
CID 54808729
methyl N-[2-[benzyl(methyl)amino]acetyl]carbamate
CID 8900979
2-[[4-(dibenzylcarbamoyl)phenyl]methyl-methylamino]acetic acid
CID 59826363
carbonic acid;N,N-dimethyl-1-phenylmethanamine
CID 69138278
dodecyl 2-[benzyl(methyl)amino]acetate
CID 101127570
2-[benzyl(methyl)amino]-N-[(2-hydroxyphenyl)methyl]-N-methylacetamide
CID 86861731

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(methyl)amino]-1-[methyl(methylidene)-λ4-sulfanyl]ethanone?
The IUPAC name of 2-[benzyl(methyl)amino]-1-[methyl(methylidene)-λ4-sulfanyl]ethanone (CID 163563150) is 2-[benzyl(methyl)amino]-1-[methyl(methylidene)-λ4-sulfanyl]ethanone.
What is the SMILES notation for 2-[benzyl(methyl)amino]-1-[methyl(methylidene)-λ4-sulfanyl]ethanone?
The canonical SMILES for 2-[benzyl(methyl)amino]-1-[methyl(methylidene)-λ4-sulfanyl]ethanone is C=S(C)C(=O)CN(C)Cc1ccccc1.
What is the InChIKey of 2-[benzyl(methyl)amino]-1-[methyl(methylidene)-λ4-sulfanyl]ethanone?
The InChIKey is FSYSHKHQXHJSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-13(10-12(14)15(2)3)9-11-7-5-4-6-8-11/h4-8H,2,9-10H2,1,3H3.
What are the key properties of 2-[benzyl(methyl)amino]-1-[methyl(methylidene)-λ4-sulfanyl]ethanone?
2-[benzyl(methyl)amino]-1-[methyl(methylidene)-λ4-sulfanyl]ethanone has a molecular weight of 223.34 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(methyl)amino]-1-[methyl(methylidene)-λ4-sulfanyl]ethanone is sourced from PubChem (CID 163563150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).