S-(diethylcarbamothioyl) 2-chlorobenzenecarbothioate

C12H14ClNOS2 — CID 2311521

IUPACS-(diethylcarbamothioyl) 2-chlorobenzenecarbothioate
SMILESCCN(CC)C(=S)SC(=O)c1ccccc1Cl
InChIInChI=1S/C12H14ClNOS2/c1-3-14(4-2)12(16)17-11(15)9-7-5-6-8-10(9)13/h5-8H,3-4H2,1-2H3
InChIKeyMEDCPWIYYZNOCJ-UHFFFAOYSA-N
MW287.84 g/mol
LogP3.84
Rot. Bonds3

About S-(diethylcarbamothioyl) 2-chlorobenzenecarbothioate

S-(diethylcarbamothioyl) 2-chlorobenzenecarbothioate (PubChem CID 2311521) has the molecular formula C12H14ClNOS2 and a molecular weight of 287.84 g/mol. Its IUPAC name is S-(diethylcarbamothioyl) 2-chlorobenzenecarbothioate.

Molecular Properties

Compound NameS-(diethylcarbamothioyl) 2-chlorobenzenecarbothioate
PubChem CID2311521
Molecular FormulaC12H14ClNOS2
Molecular Weight287.84 g/mol
Exact Mass287.02
IUPAC NameS-(diethylcarbamothioyl) 2-chlorobenzenecarbothioate
SMILESCCN(CC)C(=S)SC(=O)c1ccccc1Cl
InChIInChI=1S/C12H14ClNOS2/c1-3-14(4-2)12(16)17-11(15)9-7-5-6-8-10(9)13/h5-8H,3-4H2,1-2H3
InChIKeyMEDCPWIYYZNOCJ-UHFFFAOYSA-N
XLogP3.84
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.84
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-chlorophenyl)-3-oxo-1-phenylpropyl] N,N-diethylcarbamodithioate
CID 46871924
[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl] N,N-diethylcarbamodithioate
CID 46906335
4-Thiomorpholinecarbodithioic acid [2-(4-chlorophenyl)-2-oxoethyl] ester
CID 698763
ST51033637
CID 2804539
[1-(2-chlorophenyl)-3-oxo-3-phenylpropyl] N,N-diethylcarbamodithioate
CID 46906306
S-methyl 2-chlorobenzothioate
CID 168654761
[2-(4-chlorophenyl)-1-(1,3-dithian-2-ylidene)-2-oxoethyl] N,N-diethylcarbamodithioate
CID 44281980
[2-(4-chlorophenyl)-1-(1,3-dithiolan-2-ylidene)-2-oxoethyl] N,N-diethylcarbamodithioate
CID 44282163
2-(4-Chlorobenzoyl)allyl dimethylcarbamodithioate
CID 138373818
2-(2-Chlorobenzoyl)allyl dimethylcarbamodithioate
CID 138373824
2-(4-Chlorobenzoyl)allyl diethylcarbamodithioate
CID 138373850
2-(4-Chlorobenzoyl)allyl dipropylcarbamodithioate
CID 138373883

Frequently Asked Questions

What is the IUPAC name of S-(diethylcarbamothioyl) 2-chlorobenzenecarbothioate?
The IUPAC name of S-(diethylcarbamothioyl) 2-chlorobenzenecarbothioate (CID 2311521) is S-(diethylcarbamothioyl) 2-chlorobenzenecarbothioate.
What is the SMILES notation for S-(diethylcarbamothioyl) 2-chlorobenzenecarbothioate?
The canonical SMILES for S-(diethylcarbamothioyl) 2-chlorobenzenecarbothioate is CCN(CC)C(=S)SC(=O)c1ccccc1Cl.
What is the InChIKey of S-(diethylcarbamothioyl) 2-chlorobenzenecarbothioate?
The InChIKey is MEDCPWIYYZNOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNOS2/c1-3-14(4-2)12(16)17-11(15)9-7-5-6-8-10(9)13/h5-8H,3-4H2,1-2H3.
What are the key properties of S-(diethylcarbamothioyl) 2-chlorobenzenecarbothioate?
S-(diethylcarbamothioyl) 2-chlorobenzenecarbothioate has a molecular weight of 287.84 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(diethylcarbamothioyl) 2-chlorobenzenecarbothioate is sourced from PubChem (CID 2311521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).