1,3-bis(diethylcarbamothioylsulfanyl)propan-2-yl butanoate

C17H32N2O2S4 — CID 10622273

IUPAC1,3-bis(diethylcarbamothioylsulfanyl)propan-2-yl butanoate
SMILESCCCC(=O)OC(CSC(=S)N(CC)CC)CSC(=S)N(CC)CC
InChIInChI=1S/C17H32N2O2S4/c1-6-11-15(20)21-14(12-24-16(22)18(7-2)8-3)13-25-17(23)19(9-4)10-5/h14H,6-13H2,1-5H3
InChIKeyIGQYHYTVHIRDAX-UHFFFAOYSA-N
MW424.72 g/mol
LogP4.42
Rot. Bonds11

About 1,3-bis(diethylcarbamothioylsulfanyl)propan-2-yl butanoate

1,3-bis(diethylcarbamothioylsulfanyl)propan-2-yl butanoate (PubChem CID 10622273) has the molecular formula C17H32N2O2S4 and a molecular weight of 424.72 g/mol. Its IUPAC name is 1,3-bis(diethylcarbamothioylsulfanyl)propan-2-yl butanoate.

Molecular Properties

Compound Name1,3-bis(diethylcarbamothioylsulfanyl)propan-2-yl butanoate
PubChem CID10622273
Molecular FormulaC17H32N2O2S4
Molecular Weight424.72 g/mol
Exact Mass424.13
IUPAC Name1,3-bis(diethylcarbamothioylsulfanyl)propan-2-yl butanoate
SMILESCCCC(=O)OC(CSC(=S)N(CC)CC)CSC(=S)N(CC)CC
InChIInChI=1S/C17H32N2O2S4/c1-6-11-15(20)21-14(12-24-16(22)18(7-2)8-3)13-25-17(23)19(9-4)10-5/h14H,6-13H2,1-5H3
InChIKeyIGQYHYTVHIRDAX-UHFFFAOYSA-N
XLogP4.42
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.72
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,3-bis(diethylcarbamothioylsulfanyl)propan-2-yl butanoate 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

[(2S)-2-butanoyloxybutyl] butanoate
CID 129404084
1-(diethylcarbamothioylsulfanyl)-3-hydroxypropane-2-sulfonate
CID 5188945
1-(dimethylamino)pentan-3-yl butanoate
CID 177025581
1-acetyloxybutan-2-yl butanoate;methane
CID 158977215
pentadecan-8-yl butanoate
CID 164875629
[2-butanoyloxy-3-[2,3-di(butanoyloxy)propoxy]propyl] butanoate
CID 551549
2-[carboxymethyl-[3-(diethylcarbamothioylsulfanyl)propanoyl]amino]acetic acid
CID 166675580
1-bromoethyl butanoate
CID 21202083
CID 174077427
CID 174077427
6-hydroxyhexan-3-yl butanoate
CID 118892653
[(2S,4S)-2-hydroxyheptan-4-yl] butanoate
CID 15311748
tetradecan-3-yl butanoate
CID 551228

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(diethylcarbamothioylsulfanyl)propan-2-yl butanoate?
The IUPAC name of 1,3-bis(diethylcarbamothioylsulfanyl)propan-2-yl butanoate (CID 10622273) is 1,3-bis(diethylcarbamothioylsulfanyl)propan-2-yl butanoate.
What is the SMILES notation for 1,3-bis(diethylcarbamothioylsulfanyl)propan-2-yl butanoate?
The canonical SMILES for 1,3-bis(diethylcarbamothioylsulfanyl)propan-2-yl butanoate is CCCC(=O)OC(CSC(=S)N(CC)CC)CSC(=S)N(CC)CC.
What is the InChIKey of 1,3-bis(diethylcarbamothioylsulfanyl)propan-2-yl butanoate?
The InChIKey is IGQYHYTVHIRDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O2S4/c1-6-11-15(20)21-14(12-24-16(22)18(7-2)8-3)13-25-17(23)19(9-4)10-5/h14H,6-13H2,1-5H3.
What are the key properties of 1,3-bis(diethylcarbamothioylsulfanyl)propan-2-yl butanoate?
1,3-bis(diethylcarbamothioylsulfanyl)propan-2-yl butanoate has a molecular weight of 424.72 g/mol, XLogP of 4.42, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(diethylcarbamothioylsulfanyl)propan-2-yl butanoate is sourced from PubChem (CID 10622273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).