O-ethyl 2-(diethylcarbamothioyl)benzenecarbothioate

C14H19NOS2 — CID 142771354

IUPACO-ethyl 2-(diethylcarbamothioyl)benzenecarbothioate
SMILESCCOC(=S)c1ccccc1C(=S)N(CC)CC
InChIInChI=1S/C14H19NOS2/c1-4-15(5-2)13(17)11-9-7-8-10-12(11)14(18)16-6-3/h7-10H,4-6H2,1-3H3
InChIKeyUZGQUJREMARHNS-UHFFFAOYSA-N
MW281.45 g/mol
LogP3.42
Rot. Bonds5

About O-ethyl 2-(diethylcarbamothioyl)benzenecarbothioate

O-ethyl 2-(diethylcarbamothioyl)benzenecarbothioate (PubChem CID 142771354) has the molecular formula C14H19NOS2 and a molecular weight of 281.45 g/mol. Its IUPAC name is O-ethyl 2-(diethylcarbamothioyl)benzenecarbothioate.

Molecular Properties

Compound NameO-ethyl 2-(diethylcarbamothioyl)benzenecarbothioate
PubChem CID142771354
Molecular FormulaC14H19NOS2
Molecular Weight281.45 g/mol
Exact Mass281.09
IUPAC NameO-ethyl 2-(diethylcarbamothioyl)benzenecarbothioate
SMILESCCOC(=S)c1ccccc1C(=S)N(CC)CC
InChIInChI=1S/C14H19NOS2/c1-4-15(5-2)13(17)11-9-7-8-10-12(11)14(18)16-6-3/h7-10H,4-6H2,1-3H3
InChIKeyUZGQUJREMARHNS-UHFFFAOYSA-N
XLogP3.42
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.45
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

O-ethyl 2-methylbenzenecarbothioate
CID 54521413
O-ethyl 2-methyl-3-tri(propan-2-yl)silylbenzenecarbothioate
CID 141328478
O-[2-(diethylamino)ethyl] 2-hydroxybenzenecarbothioate
CID 136502075
2-(N,N-diethyl-N'-methylcarbamimidoyl)benzenecarbodithioic acid
CID 88667639
2-[2-(diethylamino)-2-oxoethyl]benzoic acid
CID 115923676
carbamothioic S-acid;O-ethyl N,N-diethylcarbamothioate;fluorobenzene
CID 174345496
2-[2-[ethyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl]benzoic acid
CID 120690659
ethyl 2-(diethylcarbamoyloxy)-2-phenylacetate
CID 122517611
ethyl N-[(2-cyanophenyl)methyl]-N-ethylcarbamate
CID 61355544
4-chloro-3-N,3-N,5-N,5-N-tetraethylpyridine-3,5-dicarbothioamide
CID 132507022
ethyl 2-(diethylcarbamoylsulfanyl)-2-phenylacetate
CID 169440158
ethyl 2-[2-(diethylcarbamothioylsulfanyl)phenyl]acetate
CID 134280825

Frequently Asked Questions

What is the IUPAC name of O-ethyl 2-(diethylcarbamothioyl)benzenecarbothioate?
The IUPAC name of O-ethyl 2-(diethylcarbamothioyl)benzenecarbothioate (CID 142771354) is O-ethyl 2-(diethylcarbamothioyl)benzenecarbothioate.
What is the SMILES notation for O-ethyl 2-(diethylcarbamothioyl)benzenecarbothioate?
The canonical SMILES for O-ethyl 2-(diethylcarbamothioyl)benzenecarbothioate is CCOC(=S)c1ccccc1C(=S)N(CC)CC.
What is the InChIKey of O-ethyl 2-(diethylcarbamothioyl)benzenecarbothioate?
The InChIKey is UZGQUJREMARHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS2/c1-4-15(5-2)13(17)11-9-7-8-10-12(11)14(18)16-6-3/h7-10H,4-6H2,1-3H3.
What are the key properties of O-ethyl 2-(diethylcarbamothioyl)benzenecarbothioate?
O-ethyl 2-(diethylcarbamothioyl)benzenecarbothioate has a molecular weight of 281.45 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 2-(diethylcarbamothioyl)benzenecarbothioate is sourced from PubChem (CID 142771354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).