2-(dibutylcarbamothioylsulfanyl)-2-methylpropanoic acid;N,N-dibutylethanethioamide;propan-2-one;hydrochloride

C26H53ClN2O3S3 — CID 162095604

IUPAC2-(dibutylcarbamothioylsulfanyl)-2-methylpropanoic acid;N,N-dibutylethanethioamide;propan-2-one;hydrochloride
SMILESCC(C)=O.CCCCN(CCCC)C(=S)SC(C)(C)C(=O)O.CCCCN(CCCC)C(C)=S.Cl
InChIInChI=1S/C13H25NO2S2.C10H21NS.C3H6O.ClH/c1-5-7-9-14(10-8-6-2)12(17)18-13(3,4)11(15)16;1-4-6-8-11(10(3)12)9-7-5-2;1-3(2)4;/h5-10H2,1-4H3,(H,15,16);4-9H2,1-3H3;1-2H3;1H
InChIKeyBQTULNSDJUCGRU-UHFFFAOYSA-N
MW573.38 g/mol
LogP8.02
Rot. Bonds14

About 2-(dibutylcarbamothioylsulfanyl)-2-methylpropanoic acid;N,N-dibutylethanethioamide;propan-2-one;hydrochloride

2-(dibutylcarbamothioylsulfanyl)-2-methylpropanoic acid;N,N-dibutylethanethioamide;propan-2-one;hydrochloride (PubChem CID 162095604) has the molecular formula C26H53ClN2O3S3 and a molecular weight of 573.38 g/mol. Its IUPAC name is 2-(dibutylcarbamothioylsulfanyl)-2-methylpropanoic acid;N,N-dibutylethanethioamide;propan-2-one;hydrochloride.

Molecular Properties

Compound Name2-(dibutylcarbamothioylsulfanyl)-2-methylpropanoic acid;N,N-dibutylethanethioamide;propan-2-one;hydrochloride
PubChem CID162095604
Molecular FormulaC26H53ClN2O3S3
Molecular Weight573.38 g/mol
Exact Mass572.29
IUPAC Name2-(dibutylcarbamothioylsulfanyl)-2-methylpropanoic acid;N,N-dibutylethanethioamide;propan-2-one;hydrochloride
SMILESCC(C)=O.CCCCN(CCCC)C(=S)SC(C)(C)C(=O)O.CCCCN(CCCC)C(C)=S.Cl
InChIInChI=1S/C13H25NO2S2.C10H21NS.C3H6O.ClH/c1-5-7-9-14(10-8-6-2)12(17)18-13(3,4)11(15)16;1-4-6-8-11(10(3)12)9-7-5-2;1-3(2)4;/h5-10H2,1-4H3,(H,15,16);4-9H2,1-3H3;1-2H3;1H
InChIKeyBQTULNSDJUCGRU-UHFFFAOYSA-N
XLogP8.02
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.38
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(Dibutylcarbamothioyl)sulfanyl]-2-methylpropanoic acid
CID 59660072
butan-2-one;2-(dimethylcarbamothioylsulfanyl)-2-methylbutanoic acid;N,N-dimethylethanethioamide;hydrochloride
CID 158390696
2-(Azepane-1-carbothioylsulfanyl)-2-methylpropanoic acid;1-(azepan-1-yl)ethanethione;propan-2-one;hydrochloride
CID 158415117
2-(Diethylcarbamothioylsulfanyl)-2-methylpropanoic acid;methane;propan-2-one;hydrochloride
CID 158625365
sodium;chloroform;N,N-dibutylcarbamodithioate;2-(dibutylcarbamothioylsulfanyl)-2-methylpropanoic acid;propan-2-one;hydrochloride
CID 159941210
2-(diethylcarbamothioylsulfanyl)-2-methylpropanoic acid;N,N-diethylethanethioamide;propan-2-one;hydrochloride
CID 161337538
sodium;chloroform;N,N-dibutylcarbamodithioate;2-(dibutylcarbamothioylsulfanyl)-2-methylpropanoic acid;methane;propan-2-one;hydrochloride
CID 161996882

Frequently Asked Questions

What is the IUPAC name of 2-(dibutylcarbamothioylsulfanyl)-2-methylpropanoic acid;N,N-dibutylethanethioamide;propan-2-one;hydrochloride?
The IUPAC name of 2-(dibutylcarbamothioylsulfanyl)-2-methylpropanoic acid;N,N-dibutylethanethioamide;propan-2-one;hydrochloride (CID 162095604) is 2-(dibutylcarbamothioylsulfanyl)-2-methylpropanoic acid;N,N-dibutylethanethioamide;propan-2-one;hydrochloride.
What is the SMILES notation for 2-(dibutylcarbamothioylsulfanyl)-2-methylpropanoic acid;N,N-dibutylethanethioamide;propan-2-one;hydrochloride?
The canonical SMILES for 2-(dibutylcarbamothioylsulfanyl)-2-methylpropanoic acid;N,N-dibutylethanethioamide;propan-2-one;hydrochloride is CC(C)=O.CCCCN(CCCC)C(=S)SC(C)(C)C(=O)O.CCCCN(CCCC)C(C)=S.Cl.
What is the InChIKey of 2-(dibutylcarbamothioylsulfanyl)-2-methylpropanoic acid;N,N-dibutylethanethioamide;propan-2-one;hydrochloride?
The InChIKey is BQTULNSDJUCGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2S2.C10H21NS.C3H6O.ClH/c1-5-7-9-14(10-8-6-2)12(17)18-13(3,4)11(15)16;1-4-6-8-11(10(3)12)9-7-5-2;1-3(2)4;/h5-10H2,1-4H3,(H,15,16);4-9H2,1-3H3;1-2H3;1H.
What are the key properties of 2-(dibutylcarbamothioylsulfanyl)-2-methylpropanoic acid;N,N-dibutylethanethioamide;propan-2-one;hydrochloride?
2-(dibutylcarbamothioylsulfanyl)-2-methylpropanoic acid;N,N-dibutylethanethioamide;propan-2-one;hydrochloride has a molecular weight of 573.38 g/mol, XLogP of 8.02, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dibutylcarbamothioylsulfanyl)-2-methylpropanoic acid;N,N-dibutylethanethioamide;propan-2-one;hydrochloride is sourced from PubChem (CID 162095604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).