S-(diethylcarbamothioylsulfanyl) N,N-diethylcarbamothioate

C10H20N2OS3 — CID 122489157

IUPACS-(diethylcarbamothioylsulfanyl) N,N-diethylcarbamothioate
SMILESCCN(CC)C(=O)SSC(=S)N(CC)CC
InChIInChI=1S/C10H20N2OS3/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4/h5-8H2,1-4H3
InChIKeySKWROHZBYIVPEM-UHFFFAOYSA-N
MW280.48 g/mol
LogP3.46
Rot. Bonds4

About S-(diethylcarbamothioylsulfanyl) N,N-diethylcarbamothioate

S-(diethylcarbamothioylsulfanyl) N,N-diethylcarbamothioate (PubChem CID 122489157) has the molecular formula C10H20N2OS3 and a molecular weight of 280.48 g/mol. Its IUPAC name is S-(diethylcarbamothioylsulfanyl) N,N-diethylcarbamothioate.

Molecular Properties

Compound NameS-(diethylcarbamothioylsulfanyl) N,N-diethylcarbamothioate
PubChem CID122489157
Molecular FormulaC10H20N2OS3
Molecular Weight280.48 g/mol
Exact Mass280.07
IUPAC NameS-(diethylcarbamothioylsulfanyl) N,N-diethylcarbamothioate
SMILESCCN(CC)C(=O)SSC(=S)N(CC)CC
InChIInChI=1S/C10H20N2OS3/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4/h5-8H2,1-4H3
InChIKeySKWROHZBYIVPEM-UHFFFAOYSA-N
XLogP3.46
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.48
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-(diethylcarbamothioylsulfanyl) N,N-diethylcarbamothioate 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

diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate;gold
CID 87918592
diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate;bis(dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate)
CID 174871842
(diethylcarbamothioyltrisulfanyl) N,N-diethylcarbamodithioate
CID 54321887
dibutylcarbamothioylsulfanyl N,N-dibutylcarbamodithioate;diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate
CID 90091780
2-acetamido-3-(diethylcarbamothioyldisulfanyl)propanoic acid
CID 14540257
4-(diethylcarbamothioyldisulfanyl)benzoic acid
CID 46197115
bis(diethylcarbamothioylsulfanyl)lead
CID 16685131
2-(diethylamino)-2-sulfanylideneacetic acid
CID 87499901
phenylsulfanyl N,N-diethylcarbamodithioate
CID 134989434
[diethylcarbamothioylsulfanyl(iodo)bismuthanyl] N,N-diethylcarbamodithioate
CID 6329123
[ethyl-[(4-hydroxyphenyl)methyl]carbamothioyl]sulfanyl N-ethyl-N-[(4-hydroxyphenyl)methyl]carbamodithioate
CID 164611300
S-(diethylamino) N,N-diethylcarbamothioate
CID 547045

Frequently Asked Questions

What is the IUPAC name of S-(diethylcarbamothioylsulfanyl) N,N-diethylcarbamothioate?
The IUPAC name of S-(diethylcarbamothioylsulfanyl) N,N-diethylcarbamothioate (CID 122489157) is S-(diethylcarbamothioylsulfanyl) N,N-diethylcarbamothioate.
What is the SMILES notation for S-(diethylcarbamothioylsulfanyl) N,N-diethylcarbamothioate?
The canonical SMILES for S-(diethylcarbamothioylsulfanyl) N,N-diethylcarbamothioate is CCN(CC)C(=O)SSC(=S)N(CC)CC.
What is the InChIKey of S-(diethylcarbamothioylsulfanyl) N,N-diethylcarbamothioate?
The InChIKey is SKWROHZBYIVPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2OS3/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4/h5-8H2,1-4H3.
What are the key properties of S-(diethylcarbamothioylsulfanyl) N,N-diethylcarbamothioate?
S-(diethylcarbamothioylsulfanyl) N,N-diethylcarbamothioate has a molecular weight of 280.48 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(diethylcarbamothioylsulfanyl) N,N-diethylcarbamothioate is sourced from PubChem (CID 122489157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).