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'}

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Related Compounds

Dioxiram
CID 185710
Carbamic acid, diethyldithio-, anhydrosulfide with dimethylthiocarbamic acid
CID 50598
diethylcarbamothioyl N,N-diethylcarbamoperoxoate
CID 87091168
Disodium diethylthiocarbamate
CID 129849221
Bis(diethylthiocarbamate) disulfide
CID 146673584
S-(diethylcarbamoylsulfanyl) N,N-diethylcarbamothioate;molecular iodine
CID 185709
Thiocarbamic acid, N,N-diethyl-S-(diethylamino)-
CID 547045
Nickel(2+) bis(diethylcarbamothioate)
CID 6102085
zinc bis(N,N-diethylcarbamothioate)
CID 13750685
copper bis(N,N-diethylcarbamothioate)
CID 14440902
diethylcarbamothioic S-acid;N,N-diethylethanamine
CID 85837664
sodium;N,N-diethylcarbamodithioate;N,N-dimethylformamide
CID 88156821

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).