ethyl N,N'-bis(2-ethylhexyl)carbamimidothioate

C19H40N2S — CID 88749933

IUPACethyl N,N'-bis(2-ethylhexyl)carbamimidothioate
SMILESCCCCC(CC)C/N=C(/NCC(CC)CCCC)SCC
InChIInChI=1S/C19H40N2S/c1-6-11-13-17(8-3)15-20-19(22-10-5)21-16-18(9-4)14-12-7-2/h17-18H,6-16H2,1-5H3,(H,20,21)
InChIKeySMQKTGLJONJOHC-UHFFFAOYSA-N
MW328.61 g/mol
LogP6.12
Rot. Bonds13

About ethyl N,N'-bis(2-ethylhexyl)carbamimidothioate

ethyl N,N'-bis(2-ethylhexyl)carbamimidothioate (PubChem CID 88749933) has the molecular formula C19H40N2S and a molecular weight of 328.61 g/mol. Its IUPAC name is ethyl N,N'-bis(2-ethylhexyl)carbamimidothioate.

Molecular Properties

Compound Nameethyl N,N'-bis(2-ethylhexyl)carbamimidothioate
PubChem CID88749933
Molecular FormulaC19H40N2S
Molecular Weight328.61 g/mol
Exact Mass328.29
IUPAC Nameethyl N,N'-bis(2-ethylhexyl)carbamimidothioate
SMILESCCCCC(CC)C/N=C(/NCC(CC)CCCC)SCC
InChIInChI=1S/C19H40N2S/c1-6-11-13-17(8-3)15-20-19(22-10-5)21-16-18(9-4)14-12-7-2/h17-18H,6-16H2,1-5H3,(H,20,21)
InChIKeySMQKTGLJONJOHC-UHFFFAOYSA-N
XLogP6.12
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.61
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(2-methylcyclohexyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 3792463
N-(5-methylheptyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 3705369
N-(2-methylcyclohexyl)-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 5018374
2-Thiazoline, 2-((cyclohexylmethyl)amino)-
CID 3055296
5-methyl-N-(2-methylcyclohexyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 2999911
2-aminoethyl N'-heptyl-N-octylcarbamimidothioate
CID 12796257
2-aminoethyl N'-heptyl-N-octylcarbamimidothioate;dihydrobromide
CID 12796258
N,N'-diheptyl-S-ethyl-isothiourea
CID 13064686
ethyl N-heptan-2-yl-N'-heptylcarbamimidothioate
CID 13083464
1-sec-heptyl-3-n-hexyl-2-S-ethylisothiourea
CID 13083466
ethyl N-heptan-2-yl-N'-octylcarbamimidothioate
CID 20398496
ethyl N,N'-di(heptan-2-yl)carbamimidothioate
CID 20398513

Frequently Asked Questions

What is the IUPAC name of ethyl N,N'-bis(2-ethylhexyl)carbamimidothioate?
The IUPAC name of ethyl N,N'-bis(2-ethylhexyl)carbamimidothioate (CID 88749933) is ethyl N,N'-bis(2-ethylhexyl)carbamimidothioate.
What is the SMILES notation for ethyl N,N'-bis(2-ethylhexyl)carbamimidothioate?
The canonical SMILES for ethyl N,N'-bis(2-ethylhexyl)carbamimidothioate is CCCCC(CC)C/N=C(/NCC(CC)CCCC)SCC.
What is the InChIKey of ethyl N,N'-bis(2-ethylhexyl)carbamimidothioate?
The InChIKey is SMQKTGLJONJOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40N2S/c1-6-11-13-17(8-3)15-20-19(22-10-5)21-16-18(9-4)14-12-7-2/h17-18H,6-16H2,1-5H3,(H,20,21).
What are the key properties of ethyl N,N'-bis(2-ethylhexyl)carbamimidothioate?
ethyl N,N'-bis(2-ethylhexyl)carbamimidothioate has a molecular weight of 328.61 g/mol, XLogP of 6.12, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N,N'-bis(2-ethylhexyl)carbamimidothioate is sourced from PubChem (CID 88749933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).