O-[[4-(diethylcarbamothioyloxymethyl)phenyl]methyl] N,N-diethylcarbamothioate

C18H28N2O2S2 — CID 88619040

IUPACO-[[4-(diethylcarbamothioyloxymethyl)phenyl]methyl] N,N-diethylcarbamothioate
SMILESCCN(CC)C(=S)OCc1ccc(COC(=S)N(CC)CC)cc1
InChIInChI=1S/C18H28N2O2S2/c1-5-19(6-2)17(23)21-13-15-9-11-16(12-10-15)14-22-18(24)20(7-3)8-4/h9-12H,5-8,13-14H2,1-4H3
InChIKeyJUGPYADRVCFWSX-UHFFFAOYSA-N
MW368.57 g/mol
LogP3.97
Rot. Bonds8

About O-[[4-(diethylcarbamothioyloxymethyl)phenyl]methyl] N,N-diethylcarbamothioate

O-[[4-(diethylcarbamothioyloxymethyl)phenyl]methyl] N,N-diethylcarbamothioate (PubChem CID 88619040) has the molecular formula C18H28N2O2S2 and a molecular weight of 368.57 g/mol. Its IUPAC name is O-[[4-(diethylcarbamothioyloxymethyl)phenyl]methyl] N,N-diethylcarbamothioate.

Molecular Properties

Compound NameO-[[4-(diethylcarbamothioyloxymethyl)phenyl]methyl] N,N-diethylcarbamothioate
PubChem CID88619040
Molecular FormulaC18H28N2O2S2
Molecular Weight368.57 g/mol
Exact Mass368.16
IUPAC NameO-[[4-(diethylcarbamothioyloxymethyl)phenyl]methyl] N,N-diethylcarbamothioate
SMILESCCN(CC)C(=S)OCc1ccc(COC(=S)N(CC)CC)cc1
InChIInChI=1S/C18H28N2O2S2/c1-5-19(6-2)17(23)21-13-15-9-11-16(12-10-15)14-22-18(24)20(7-3)8-4/h9-12H,5-8,13-14H2,1-4H3
InChIKeyJUGPYADRVCFWSX-UHFFFAOYSA-N
XLogP3.97
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.57
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-(2-amino-2-sulfanylideneethyl)-N-ethylcarbamate
CID 14023637
[ethyl-[(4-hydroxyphenyl)methyl]carbamothioyl]sulfanyl N-ethyl-N-[(4-hydroxyphenyl)methyl]carbamodithioate
CID 164611300
carbamothioic S-acid;O-(2-phenylethyl) N,N-diethylcarbamothioate
CID 87217937
benzyl N-benzyl-N-ethylcarbamate
CID 70968693
O-(2-benzyl-3-oxobutyl) N,N-diethylcarbamothioate
CID 88805770
benzyl N-ethyl-N-propylcarbamate
CID 126656974
N,N-diethylcarbamodithioate
CID 28343
carbamothioic S-acid;O-[(4-fluorophenyl)methyl] N,N-di(butan-2-yl)carbamothioate
CID 88834401
2-(diethylcarbamothioyloxy)ethyl-trimethylazanium
CID 88526633
[4-(N-[4-[4-(N-[4-(acetyloxymethyl)phenyl]-4-methylanilino)phenyl]phenyl]-4-methylanilino)phenyl]methyl acetate
CID 21360304
[4-[4-(acetyloxymethyl)-N-[4-(4-methylphenyl)phenyl]anilino]phenyl]methyl acetate
CID 59801354
carbamothioic S-acid;O-ethyl N,N-diethylcarbamothioate;fluorobenzene
CID 174345496

Frequently Asked Questions

What is the IUPAC name of O-[[4-(diethylcarbamothioyloxymethyl)phenyl]methyl] N,N-diethylcarbamothioate?
The IUPAC name of O-[[4-(diethylcarbamothioyloxymethyl)phenyl]methyl] N,N-diethylcarbamothioate (CID 88619040) is O-[[4-(diethylcarbamothioyloxymethyl)phenyl]methyl] N,N-diethylcarbamothioate.
What is the SMILES notation for O-[[4-(diethylcarbamothioyloxymethyl)phenyl]methyl] N,N-diethylcarbamothioate?
The canonical SMILES for O-[[4-(diethylcarbamothioyloxymethyl)phenyl]methyl] N,N-diethylcarbamothioate is CCN(CC)C(=S)OCc1ccc(COC(=S)N(CC)CC)cc1.
What is the InChIKey of O-[[4-(diethylcarbamothioyloxymethyl)phenyl]methyl] N,N-diethylcarbamothioate?
The InChIKey is JUGPYADRVCFWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2S2/c1-5-19(6-2)17(23)21-13-15-9-11-16(12-10-15)14-22-18(24)20(7-3)8-4/h9-12H,5-8,13-14H2,1-4H3.
What are the key properties of O-[[4-(diethylcarbamothioyloxymethyl)phenyl]methyl] N,N-diethylcarbamothioate?
O-[[4-(diethylcarbamothioyloxymethyl)phenyl]methyl] N,N-diethylcarbamothioate has a molecular weight of 368.57 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[[4-(diethylcarbamothioyloxymethyl)phenyl]methyl] N,N-diethylcarbamothioate is sourced from PubChem (CID 88619040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).