butan-2-one;2-(dimethylcarbamothioylsulfanyl)-2-methylbutanoic acid;N,N-dimethylethanethioamide;hydrochloride

C16H33ClN2O3S3 — CID 158390696

IUPACbutan-2-one;2-(dimethylcarbamothioylsulfanyl)-2-methylbutanoic acid;N,N-dimethylethanethioamide;hydrochloride
SMILESCC(=S)N(C)C.CCC(C)(SC(=S)N(C)C)C(=O)O.CCC(C)=O.Cl
InChIInChI=1S/C8H15NO2S2.C4H9NS.C4H8O.ClH/c1-5-8(2,6(10)11)13-7(12)9(3)4;1-4(6)5(2)3;1-3-4(2)5;/h5H2,1-4H3,(H,10,11);1-3H3;3H2,1-2H3;1H
InChIKeyMBZJTOXHCYQSRD-UHFFFAOYSA-N
MW433.11 g/mol
LogP4.12
Rot. Bonds4

About butan-2-one;2-(dimethylcarbamothioylsulfanyl)-2-methylbutanoic acid;N,N-dimethylethanethioamide;hydrochloride

butan-2-one;2-(dimethylcarbamothioylsulfanyl)-2-methylbutanoic acid;N,N-dimethylethanethioamide;hydrochloride (PubChem CID 158390696) has the molecular formula C16H33ClN2O3S3 and a molecular weight of 433.11 g/mol. Its IUPAC name is butan-2-one;2-(dimethylcarbamothioylsulfanyl)-2-methylbutanoic acid;N,N-dimethylethanethioamide;hydrochloride.

Molecular Properties

Compound Namebutan-2-one;2-(dimethylcarbamothioylsulfanyl)-2-methylbutanoic acid;N,N-dimethylethanethioamide;hydrochloride
PubChem CID158390696
Molecular FormulaC16H33ClN2O3S3
Molecular Weight433.11 g/mol
Exact Mass432.13
IUPAC Namebutan-2-one;2-(dimethylcarbamothioylsulfanyl)-2-methylbutanoic acid;N,N-dimethylethanethioamide;hydrochloride
SMILESCC(=S)N(C)C.CCC(C)(SC(=S)N(C)C)C(=O)O.CCC(C)=O.Cl
InChIInChI=1S/C8H15NO2S2.C4H9NS.C4H8O.ClH/c1-5-8(2,6(10)11)13-7(12)9(3)4;1-4(6)5(2)3;1-3-4(2)5;/h5H2,1-4H3,(H,10,11);1-3H3;3H2,1-2H3;1H
InChIKeyMBZJTOXHCYQSRD-UHFFFAOYSA-N
XLogP4.12
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.11
LogP ≤ 54.12
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 butan-2-one;2-(dimethylcarbamothioylsulfanyl)-2-methylbutanoic acid;N,N-dimethylethanethioamide;hydrochloride?
The IUPAC name of butan-2-one;2-(dimethylcarbamothioylsulfanyl)-2-methylbutanoic acid;N,N-dimethylethanethioamide;hydrochloride (CID 158390696) is butan-2-one;2-(dimethylcarbamothioylsulfanyl)-2-methylbutanoic acid;N,N-dimethylethanethioamide;hydrochloride.
What is the SMILES notation for butan-2-one;2-(dimethylcarbamothioylsulfanyl)-2-methylbutanoic acid;N,N-dimethylethanethioamide;hydrochloride?
The canonical SMILES for butan-2-one;2-(dimethylcarbamothioylsulfanyl)-2-methylbutanoic acid;N,N-dimethylethanethioamide;hydrochloride is CC(=S)N(C)C.CCC(C)(SC(=S)N(C)C)C(=O)O.CCC(C)=O.Cl.
What is the InChIKey of butan-2-one;2-(dimethylcarbamothioylsulfanyl)-2-methylbutanoic acid;N,N-dimethylethanethioamide;hydrochloride?
The InChIKey is MBZJTOXHCYQSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S2.C4H9NS.C4H8O.ClH/c1-5-8(2,6(10)11)13-7(12)9(3)4;1-4(6)5(2)3;1-3-4(2)5;/h5H2,1-4H3,(H,10,11);1-3H3;3H2,1-2H3;1H.
What are the key properties of butan-2-one;2-(dimethylcarbamothioylsulfanyl)-2-methylbutanoic acid;N,N-dimethylethanethioamide;hydrochloride?
butan-2-one;2-(dimethylcarbamothioylsulfanyl)-2-methylbutanoic acid;N,N-dimethylethanethioamide;hydrochloride has a molecular weight of 433.11 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-one;2-(dimethylcarbamothioylsulfanyl)-2-methylbutanoic acid;N,N-dimethylethanethioamide;hydrochloride is sourced from PubChem (CID 158390696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).