(4-ethylsulfanylphenyl)methyl N,N-bis(1-sulfanylprop-2-enyl)carbamate

C16H21NO2S3 — CID 57208161

IUPAC(4-ethylsulfanylphenyl)methyl N,N-bis(1-sulfanylprop-2-enyl)carbamate
SMILESC=CC(S)N(C(=O)OCc1ccc(SCC)cc1)C(S)C=C
InChIInChI=1S/C16H21NO2S3/c1-4-14(20)17(15(21)5-2)16(18)19-11-12-7-9-13(10-8-12)22-6-3/h4-5,7-10,14-15,20-21H,1-2,6,11H2,3H3
InChIKeyQSOWNFGMKIVAJH-UHFFFAOYSA-N
MW355.55 g/mol
LogP4.62
Rot. Bonds8

About (4-ethylsulfanylphenyl)methyl N,N-bis(1-sulfanylprop-2-enyl)carbamate

(4-ethylsulfanylphenyl)methyl N,N-bis(1-sulfanylprop-2-enyl)carbamate (PubChem CID 57208161) has the molecular formula C16H21NO2S3 and a molecular weight of 355.55 g/mol. Its IUPAC name is (4-ethylsulfanylphenyl)methyl N,N-bis(1-sulfanylprop-2-enyl)carbamate.

Molecular Properties

Compound Name(4-ethylsulfanylphenyl)methyl N,N-bis(1-sulfanylprop-2-enyl)carbamate
PubChem CID57208161
Molecular FormulaC16H21NO2S3
Molecular Weight355.55 g/mol
Exact Mass355.07
IUPAC Name(4-ethylsulfanylphenyl)methyl N,N-bis(1-sulfanylprop-2-enyl)carbamate
SMILESC=CC(S)N(C(=O)OCc1ccc(SCC)cc1)C(S)C=C
InChIInChI=1S/C16H21NO2S3/c1-4-14(20)17(15(21)5-2)16(18)19-11-12-7-9-13(10-8-12)22-6-3/h4-5,7-10,14-15,20-21H,1-2,6,11H2,3H3
InChIKeyQSOWNFGMKIVAJH-UHFFFAOYSA-N
XLogP4.62
TPSA29.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.55
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (4-ethylsulfanylphenyl)methyl N,N-bis(1-sulfanylprop-2-enyl)carbamate 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

[4-(4-fluorophenoxy)phenyl]methyl N,N-bis(1-sulfanylethyl)carbamate
CID 88744731
(1S)-1-(4-ethylsulfanylphenyl)prop-2-en-1-amine
CID 171235699
1-ethylsulfanyl-4-prop-2-enylbenzene
CID 2758925
(4-methylsulfanylphenyl)methyl prop-2-enoate
CID 171485836
2-[4-(4-ethylsulfanylphenyl)sulfanylphenyl]sulfanylethyl prop-2-enoate
CID 90919294
1-amino-3-[(4-ethylsulfanylphenyl)methyl-methylamino]propan-2-ol
CID 115121529
ethyl 3-cyclopentyl-2-(4-ethylsulfanylphenyl)propanoate
CID 141028337
2-(4-ethylsulfanylphenyl)-N'-methylacetohydrazide
CID 116846235
1-[2-(4-ethylsulfanylphenyl)ethyl]-1-methylurea
CID 115168679
[4-[1-[4-(prop-2-enoyloxymethyl)phenyl]propyl]phenyl]methyl prop-2-enoate
CID 174980361
(4-ethylsulfanylphenyl)methanamine
CID 12842467
benzyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(1S)-1-phenylprop-2-enyl]carbamate
CID 101429847

Frequently Asked Questions

What is the IUPAC name of (4-ethylsulfanylphenyl)methyl N,N-bis(1-sulfanylprop-2-enyl)carbamate?
The IUPAC name of (4-ethylsulfanylphenyl)methyl N,N-bis(1-sulfanylprop-2-enyl)carbamate (CID 57208161) is (4-ethylsulfanylphenyl)methyl N,N-bis(1-sulfanylprop-2-enyl)carbamate.
What is the SMILES notation for (4-ethylsulfanylphenyl)methyl N,N-bis(1-sulfanylprop-2-enyl)carbamate?
The canonical SMILES for (4-ethylsulfanylphenyl)methyl N,N-bis(1-sulfanylprop-2-enyl)carbamate is C=CC(S)N(C(=O)OCc1ccc(SCC)cc1)C(S)C=C.
What is the InChIKey of (4-ethylsulfanylphenyl)methyl N,N-bis(1-sulfanylprop-2-enyl)carbamate?
The InChIKey is QSOWNFGMKIVAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S3/c1-4-14(20)17(15(21)5-2)16(18)19-11-12-7-9-13(10-8-12)22-6-3/h4-5,7-10,14-15,20-21H,1-2,6,11H2,3H3.
What are the key properties of (4-ethylsulfanylphenyl)methyl N,N-bis(1-sulfanylprop-2-enyl)carbamate?
(4-ethylsulfanylphenyl)methyl N,N-bis(1-sulfanylprop-2-enyl)carbamate has a molecular weight of 355.55 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylsulfanylphenyl)methyl N,N-bis(1-sulfanylprop-2-enyl)carbamate is sourced from PubChem (CID 57208161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).