[4-(ethylcarbamothioylsulfanylmethyl)phenyl]methyl N-ethylcarbamodithioate

C14H20N2S4 — CID 19910001

IUPAC[4-(ethylcarbamothioylsulfanylmethyl)phenyl]methyl N-ethylcarbamodithioate
SMILESCCNC(=S)SCc1ccc(CSC(=S)NCC)cc1
InChIInChI=1S/C14H20N2S4/c1-3-15-13(17)19-9-11-5-7-12(8-6-11)10-20-14(18)16-4-2/h5-8H,3-4,9-10H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyCUBQLRZPXRIHOL-UHFFFAOYSA-N
MW344.60 g/mol
LogP3.94
Rot. Bonds6

About [4-(ethylcarbamothioylsulfanylmethyl)phenyl]methyl N-ethylcarbamodithioate

[4-(ethylcarbamothioylsulfanylmethyl)phenyl]methyl N-ethylcarbamodithioate (PubChem CID 19910001) has the molecular formula C14H20N2S4 and a molecular weight of 344.60 g/mol. Its IUPAC name is [4-(ethylcarbamothioylsulfanylmethyl)phenyl]methyl N-ethylcarbamodithioate.

Molecular Properties

Compound Name[4-(ethylcarbamothioylsulfanylmethyl)phenyl]methyl N-ethylcarbamodithioate
PubChem CID19910001
Molecular FormulaC14H20N2S4
Molecular Weight344.60 g/mol
Exact Mass344.05
IUPAC Name[4-(ethylcarbamothioylsulfanylmethyl)phenyl]methyl N-ethylcarbamodithioate
SMILESCCNC(=S)SCc1ccc(CSC(=S)NCC)cc1
InChIInChI=1S/C14H20N2S4/c1-3-15-13(17)19-9-11-5-7-12(8-6-11)10-20-14(18)16-4-2/h5-8H,3-4,9-10H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyCUBQLRZPXRIHOL-UHFFFAOYSA-N
XLogP3.94
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.60
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 [4-(ethylcarbamothioylsulfanylmethyl)phenyl]methyl N-ethylcarbamodithioate?
The IUPAC name of [4-(ethylcarbamothioylsulfanylmethyl)phenyl]methyl N-ethylcarbamodithioate (CID 19910001) is [4-(ethylcarbamothioylsulfanylmethyl)phenyl]methyl N-ethylcarbamodithioate.
What is the SMILES notation for [4-(ethylcarbamothioylsulfanylmethyl)phenyl]methyl N-ethylcarbamodithioate?
The canonical SMILES for [4-(ethylcarbamothioylsulfanylmethyl)phenyl]methyl N-ethylcarbamodithioate is CCNC(=S)SCc1ccc(CSC(=S)NCC)cc1.
What is the InChIKey of [4-(ethylcarbamothioylsulfanylmethyl)phenyl]methyl N-ethylcarbamodithioate?
The InChIKey is CUBQLRZPXRIHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S4/c1-3-15-13(17)19-9-11-5-7-12(8-6-11)10-20-14(18)16-4-2/h5-8H,3-4,9-10H2,1-2H3,(H,15,17)(H,16,18).
What are the key properties of [4-(ethylcarbamothioylsulfanylmethyl)phenyl]methyl N-ethylcarbamodithioate?
[4-(ethylcarbamothioylsulfanylmethyl)phenyl]methyl N-ethylcarbamodithioate has a molecular weight of 344.60 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(ethylcarbamothioylsulfanylmethyl)phenyl]methyl N-ethylcarbamodithioate is sourced from PubChem (CID 19910001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).