N-[[3-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]methyl]acetamide

C14H17NO2S3 — CID 24895187

IUPACN-[[3-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]methyl]acetamide
SMILESCCSC(=S)SCC(=O)c1cccc(CNC(C)=O)c1
InChIInChI=1S/C14H17NO2S3/c1-3-19-14(18)20-9-13(17)12-6-4-5-11(7-12)8-15-10(2)16/h4-7H,3,8-9H2,1-2H3,(H,15,16)
InChIKeyBSSKBTXEJGYBKF-UHFFFAOYSA-N
MW327.50 g/mol
LogP3.28
Rot. Bonds6

About N-[[3-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]methyl]acetamide

N-[[3-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]methyl]acetamide (PubChem CID 24895187) has the molecular formula C14H17NO2S3 and a molecular weight of 327.50 g/mol. Its IUPAC name is N-[[3-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[3-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]methyl]acetamide
PubChem CID24895187
Molecular FormulaC14H17NO2S3
Molecular Weight327.50 g/mol
Exact Mass327.04
IUPAC NameN-[[3-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]methyl]acetamide
SMILESCCSC(=S)SCC(=O)c1cccc(CNC(C)=O)c1
InChIInChI=1S/C14H17NO2S3/c1-3-19-14(18)20-9-13(17)12-6-4-5-11(7-12)8-15-10(2)16/h4-7H,3,8-9H2,1-2H3,(H,15,16)
InChIKeyBSSKBTXEJGYBKF-UHFFFAOYSA-N
XLogP3.28
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.50
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[3-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-3-(2-ethylsulfanylcarbothioylsulfanylacetyl)benzamide
CID 24894900
methyl 3-(acetamidomethyl)benzoate
CID 20717921
N-[[3-[[3-(acetamidomethyl)phenyl]disulfanyl]phenyl]methyl]acetamide
CID 118256362
1-[(3-carbamothioylphenyl)methyl]-3-ethylurea
CID 62311819
[3-(acetamidomethyl)phenyl]-methyltin
CID 59658577
N-[(3-carbamothioylphenyl)methyl]-5-ethylfuran-2-carboxamide
CID 79095103
3-[(propanoylamino)methyl]benzoic acid
CID 20745849
O-ethyl [2-(3-chlorophenyl)-2-oxoethyl]sulfanylmethanethioate
CID 162399422
N-benzylacetamide;ethanamine
CID 22257034
N-[[3,5-bis(acetamidomethyl)phenyl]methyl]acetamide
CID 70538979
N-[[3-(4-hydroxyphenyl)phenyl]methyl]acetamide
CID 56704021
3-[(ethylcarbamoylamino)methyl]benzoic acid
CID 60895497

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]methyl]acetamide?
The IUPAC name of N-[[3-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]methyl]acetamide (CID 24895187) is N-[[3-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]methyl]acetamide.
What is the SMILES notation for N-[[3-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]methyl]acetamide?
The canonical SMILES for N-[[3-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]methyl]acetamide is CCSC(=S)SCC(=O)c1cccc(CNC(C)=O)c1.
What is the InChIKey of N-[[3-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]methyl]acetamide?
The InChIKey is BSSKBTXEJGYBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S3/c1-3-19-14(18)20-9-13(17)12-6-4-5-11(7-12)8-15-10(2)16/h4-7H,3,8-9H2,1-2H3,(H,15,16).
What are the key properties of N-[[3-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]methyl]acetamide?
N-[[3-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]methyl]acetamide has a molecular weight of 327.50 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]methyl]acetamide is sourced from PubChem (CID 24895187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).