(2-ethylphenyl) N-hexylcarbamodithioate

C15H23NS2 — CID 141442506

IUPAC(2-ethylphenyl) N-hexylcarbamodithioate
SMILESCCCCCCNC(=S)Sc1ccccc1CC
InChIInChI=1S/C15H23NS2/c1-3-5-6-9-12-16-15(17)18-14-11-8-7-10-13(14)4-2/h7-8,10-11H,3-6,9,12H2,1-2H3,(H,16,17)
InChIKeyVTLYLJPXSXLXQS-UHFFFAOYSA-N
MW281.49 g/mol
LogP4.80
Rot. Bonds7

About (2-ethylphenyl) N-hexylcarbamodithioate

(2-ethylphenyl) N-hexylcarbamodithioate (PubChem CID 141442506) has the molecular formula C15H23NS2 and a molecular weight of 281.49 g/mol. Its IUPAC name is (2-ethylphenyl) N-hexylcarbamodithioate.

Molecular Properties

Compound Name(2-ethylphenyl) N-hexylcarbamodithioate
PubChem CID141442506
Molecular FormulaC15H23NS2
Molecular Weight281.49 g/mol
Exact Mass281.13
IUPAC Name(2-ethylphenyl) N-hexylcarbamodithioate
SMILESCCCCCCNC(=S)Sc1ccccc1CC
InChIInChI=1S/C15H23NS2/c1-3-5-6-9-12-16-15(17)18-14-11-8-7-10-13(14)4-2/h7-8,10-11H,3-6,9,12H2,1-2H3,(H,16,17)
InChIKeyVTLYLJPXSXLXQS-UHFFFAOYSA-N
XLogP4.80
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.49
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-ethylphenyl)-3-nonylthiourea
CID 19651096
(2-hexylphenyl) N-[[(2-hexylphenyl)sulfanylcarbothioylamino]-phenylmethyl]carbamodithioate
CID 140862881
N,N'-dihexyl-2-phenylpropanediamide
CID 3396321
N-dodecyl-2,2-diphenylacetamide
CID 5143289
N-hexyl-3-phenylprop-2-ynamide
CID 155936824
2,6-diethyl-N-octylaniline
CID 63491055
N-butyl-2-(2-hydroxyphenyl)sulfanylpropanamide
CID 62026306
(2S)-2-amino-N-decyl-2-phenylacetamide
CID 104898142
1-dodecyl-3-phenylurea
CID 3697946
(2S)-2-(dodecylcarbamoylamino)-N-[6-[[(2S)-2-(dodecylcarbamoylamino)-3-phenylpropanoyl]amino]hexyl]-3-phenylpropanamide
CID 102449042
2-(hydroxymethyl)-N-tetradecylbenzamide
CID 23299401
1-benzhydryl-3-octadecylurea
CID 142646590

Frequently Asked Questions

What is the IUPAC name of (2-ethylphenyl) N-hexylcarbamodithioate?
The IUPAC name of (2-ethylphenyl) N-hexylcarbamodithioate (CID 141442506) is (2-ethylphenyl) N-hexylcarbamodithioate.
What is the SMILES notation for (2-ethylphenyl) N-hexylcarbamodithioate?
The canonical SMILES for (2-ethylphenyl) N-hexylcarbamodithioate is CCCCCCNC(=S)Sc1ccccc1CC.
What is the InChIKey of (2-ethylphenyl) N-hexylcarbamodithioate?
The InChIKey is VTLYLJPXSXLXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NS2/c1-3-5-6-9-12-16-15(17)18-14-11-8-7-10-13(14)4-2/h7-8,10-11H,3-6,9,12H2,1-2H3,(H,16,17).
What are the key properties of (2-ethylphenyl) N-hexylcarbamodithioate?
(2-ethylphenyl) N-hexylcarbamodithioate has a molecular weight of 281.49 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylphenyl) N-hexylcarbamodithioate is sourced from PubChem (CID 141442506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).