2-(diethylcarbamothioylsulfanyl)-2-methylpropanoic acid;N,N-diethylethanethioamide;propan-2-one;hydrochloride

C18H37ClN2O3S3 — CID 161337538

IUPAC2-(diethylcarbamothioylsulfanyl)-2-methylpropanoic acid;N,N-diethylethanethioamide;propan-2-one;hydrochloride
SMILESCC(C)=O.CCN(CC)C(=S)SC(C)(C)C(=O)O.CCN(CC)C(C)=S.Cl
InChIInChI=1S/C9H17NO2S2.C6H13NS.C3H6O.ClH/c1-5-10(6-2)8(13)14-9(3,4)7(11)12;1-4-7(5-2)6(3)8;1-3(2)4;/h5-6H2,1-4H3,(H,11,12);4-5H2,1-3H3;1-2H3;1H
InChIKeyXOYCXJIWAYZLAW-UHFFFAOYSA-N
MW461.16 g/mol
LogP4.90
Rot. Bonds6

About 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoic acid;N,N-diethylethanethioamide;propan-2-one;hydrochloride

2-(diethylcarbamothioylsulfanyl)-2-methylpropanoic acid;N,N-diethylethanethioamide;propan-2-one;hydrochloride (PubChem CID 161337538) has the molecular formula C18H37ClN2O3S3 and a molecular weight of 461.16 g/mol. Its IUPAC name is 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoic acid;N,N-diethylethanethioamide;propan-2-one;hydrochloride.

Molecular Properties

Compound Name2-(diethylcarbamothioylsulfanyl)-2-methylpropanoic acid;N,N-diethylethanethioamide;propan-2-one;hydrochloride
PubChem CID161337538
Molecular FormulaC18H37ClN2O3S3
Molecular Weight461.16 g/mol
Exact Mass460.17
IUPAC Name2-(diethylcarbamothioylsulfanyl)-2-methylpropanoic acid;N,N-diethylethanethioamide;propan-2-one;hydrochloride
SMILESCC(C)=O.CCN(CC)C(=S)SC(C)(C)C(=O)O.CCN(CC)C(C)=S.Cl
InChIInChI=1S/C9H17NO2S2.C6H13NS.C3H6O.ClH/c1-5-10(6-2)8(13)14-9(3,4)7(11)12;1-4-7(5-2)6(3)8;1-3(2)4;/h5-6H2,1-4H3,(H,11,12);4-5H2,1-3H3;1-2H3;1H
InChIKeyXOYCXJIWAYZLAW-UHFFFAOYSA-N
XLogP4.90
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.16
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoic acid;N,N-diethylethanethioamide;propan-2-one;hydrochloride?
The IUPAC name of 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoic acid;N,N-diethylethanethioamide;propan-2-one;hydrochloride (CID 161337538) is 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoic acid;N,N-diethylethanethioamide;propan-2-one;hydrochloride.
What is the SMILES notation for 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoic acid;N,N-diethylethanethioamide;propan-2-one;hydrochloride?
The canonical SMILES for 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoic acid;N,N-diethylethanethioamide;propan-2-one;hydrochloride is CC(C)=O.CCN(CC)C(=S)SC(C)(C)C(=O)O.CCN(CC)C(C)=S.Cl.
What is the InChIKey of 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoic acid;N,N-diethylethanethioamide;propan-2-one;hydrochloride?
The InChIKey is XOYCXJIWAYZLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S2.C6H13NS.C3H6O.ClH/c1-5-10(6-2)8(13)14-9(3,4)7(11)12;1-4-7(5-2)6(3)8;1-3(2)4;/h5-6H2,1-4H3,(H,11,12);4-5H2,1-3H3;1-2H3;1H.
What are the key properties of 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoic acid;N,N-diethylethanethioamide;propan-2-one;hydrochloride?
2-(diethylcarbamothioylsulfanyl)-2-methylpropanoic acid;N,N-diethylethanethioamide;propan-2-one;hydrochloride has a molecular weight of 461.16 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoic acid;N,N-diethylethanethioamide;propan-2-one;hydrochloride is sourced from PubChem (CID 161337538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).