bis(2-ethylhexyl)carbamothioic S-acid

C17H35NOS — CID 25087104

IUPACbis(2-ethylhexyl)carbamothioic S-acid
SMILESCCCCC(CC)CN(CC(CC)CCCC)C(=O)S
InChIInChI=1S/C17H35NOS/c1-5-9-11-15(7-3)13-18(17(19)20)14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3,(H,19,20)
InChIKeyCTDKEIZBPCARNH-UHFFFAOYSA-N
MW301.54 g/mol
LogP5.77
Rot. Bonds12

About bis(2-ethylhexyl)carbamothioic S-acid

bis(2-ethylhexyl)carbamothioic S-acid (PubChem CID 25087104) has the molecular formula C17H35NOS and a molecular weight of 301.54 g/mol. Its IUPAC name is bis(2-ethylhexyl)carbamothioic S-acid.

Molecular Properties

Compound Namebis(2-ethylhexyl)carbamothioic S-acid
PubChem CID25087104
Molecular FormulaC17H35NOS
Molecular Weight301.54 g/mol
Exact Mass301.24
IUPAC Namebis(2-ethylhexyl)carbamothioic S-acid
SMILESCCCCC(CC)CN(CC(CC)CCCC)C(=O)S
InChIInChI=1S/C17H35NOS/c1-5-9-11-15(7-3)13-18(17(19)20)14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3,(H,19,20)
InChIKeyCTDKEIZBPCARNH-UHFFFAOYSA-N
XLogP5.77
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.54
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N,N,N',N'-tetrakis(2-ethylhexyl)hexanediamide
CID 20752277
2-chloro-N,N-bis[(2R)-2-ethylhexyl]acetamide
CID 129361637
2,2-diethyl-N,N,N',N'-tetrakis(2-ethylhexyl)propanediamide
CID 20752249
N,N-bis[(2R)-2-ethylhexyl]-2-[2-[[(2S)-2-ethylhexyl]-[(2R)-2-ethylhexyl]amino]-2-oxoethoxy]acetamide
CID 125400279
2-[bis[2-[bis(2-ethylhexyl)amino]-2-oxoethyl]amino]acetic acid
CID 138501386
1,1,2,2-tetrakis(2-ethylhexyl)hydrazine
CID 123650144
hexakis(N,N-bis(2-ethylhexyl)carbamodithioate);molybdenum
CID 18173000
tetrakis(N,N-bis(2-ethylhexyl)carbamodithioate);molybdenum(4+)
CID 14251989
(E)-N,N,N'-tris(2-ethylhexyl)-N'-(2-ethyl-3-methylbutyl)but-2-enediamide
CID 21053692
2-[2-[bis(2-ethylhexyl)amino]-2-sulfanylideneethoxy]acetamide
CID 175930212
[bis(2-ethylhexyl)amino]carbamic acid
CID 174534036
[(E)-2-[carboxy(2-ethylhexyl)amino]ethenyl]-(2-ethylhexyl)carbamic acid
CID 21150840

Frequently Asked Questions

What is the IUPAC name of bis(2-ethylhexyl)carbamothioic S-acid?
The IUPAC name of bis(2-ethylhexyl)carbamothioic S-acid (CID 25087104) is bis(2-ethylhexyl)carbamothioic S-acid.
What is the SMILES notation for bis(2-ethylhexyl)carbamothioic S-acid?
The canonical SMILES for bis(2-ethylhexyl)carbamothioic S-acid is CCCCC(CC)CN(CC(CC)CCCC)C(=O)S.
What is the InChIKey of bis(2-ethylhexyl)carbamothioic S-acid?
The InChIKey is CTDKEIZBPCARNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35NOS/c1-5-9-11-15(7-3)13-18(17(19)20)14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3,(H,19,20).
What are the key properties of bis(2-ethylhexyl)carbamothioic S-acid?
bis(2-ethylhexyl)carbamothioic S-acid has a molecular weight of 301.54 g/mol, XLogP of 5.77, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylhexyl)carbamothioic S-acid is sourced from PubChem (CID 25087104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).