2-[ethyl(phenyl)carbamothioyl]sulfanylethyl N-ethyl-N-phenylcarbamodithioate

C20H24N2S4 — CID 102275422

IUPAC2-[ethyl(phenyl)carbamothioyl]sulfanylethyl N-ethyl-N-phenylcarbamodithioate
SMILESCCN(C(=S)SCCSC(=S)N(CC)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H24N2S4/c1-3-21(17-11-7-5-8-12-17)19(23)25-15-16-26-20(24)22(4-2)18-13-9-6-10-14-18/h5-14H,3-4,15-16H2,1-2H3
InChIKeyJNRQMIIUPCOQDU-UHFFFAOYSA-N
MW420.69 g/mol
LogP6.08
Rot. Bonds7

About 2-[ethyl(phenyl)carbamothioyl]sulfanylethyl N-ethyl-N-phenylcarbamodithioate

2-[ethyl(phenyl)carbamothioyl]sulfanylethyl N-ethyl-N-phenylcarbamodithioate (PubChem CID 102275422) has the molecular formula C20H24N2S4 and a molecular weight of 420.69 g/mol. Its IUPAC name is 2-[ethyl(phenyl)carbamothioyl]sulfanylethyl N-ethyl-N-phenylcarbamodithioate.

Molecular Properties

Compound Name2-[ethyl(phenyl)carbamothioyl]sulfanylethyl N-ethyl-N-phenylcarbamodithioate
PubChem CID102275422
Molecular FormulaC20H24N2S4
Molecular Weight420.69 g/mol
Exact Mass420.08
IUPAC Name2-[ethyl(phenyl)carbamothioyl]sulfanylethyl N-ethyl-N-phenylcarbamodithioate
SMILESCCN(C(=S)SCCSC(=S)N(CC)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H24N2S4/c1-3-21(17-11-7-5-8-12-17)19(23)25-15-16-26-20(24)22(4-2)18-13-9-6-10-14-18/h5-14H,3-4,15-16H2,1-2H3
InChIKeyJNRQMIIUPCOQDU-UHFFFAOYSA-N
XLogP6.08
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.69
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

propyl N-ethyl-N-phenylcarbamodithioate
CID 71384750
propyl N-phenyl-N-propylcarbamodithioate
CID 141103527
copper(1+);N-ethyl-N-phenylcarbamodithioate
CID 142768613
1,3-diethyl-1,3-diphenylselenourea
CID 134917239
N,N'-diethyl-N,N'-diphenylpropanediamide
CID 14847934
1-ethyl-3-(2-methylpropyl)-1-phenylthiourea
CID 115570335
N-ethyl-N-phenyl-3-phenylsulfanylpropanamide
CID 132965267
N-ethyl-2,2,3,3,3-pentafluoro-N-phenylpropanamide
CID 91710847
N-ethyl-2,2-dimethyl-N-phenylpropanamide
CID 4127582
N-[ethyl(phenyl)carbamothioyl]-2-fluorobenzamide
CID 4950338
N-ethyl-N-phenylcyclobutanecarboxamide
CID 39946342
N-ethyl-2-[2-(N-ethylanilino)-2-oxoethoxy]-N-phenylacetamide
CID 52563694

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(phenyl)carbamothioyl]sulfanylethyl N-ethyl-N-phenylcarbamodithioate?
The IUPAC name of 2-[ethyl(phenyl)carbamothioyl]sulfanylethyl N-ethyl-N-phenylcarbamodithioate (CID 102275422) is 2-[ethyl(phenyl)carbamothioyl]sulfanylethyl N-ethyl-N-phenylcarbamodithioate.
What is the SMILES notation for 2-[ethyl(phenyl)carbamothioyl]sulfanylethyl N-ethyl-N-phenylcarbamodithioate?
The canonical SMILES for 2-[ethyl(phenyl)carbamothioyl]sulfanylethyl N-ethyl-N-phenylcarbamodithioate is CCN(C(=S)SCCSC(=S)N(CC)c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[ethyl(phenyl)carbamothioyl]sulfanylethyl N-ethyl-N-phenylcarbamodithioate?
The InChIKey is JNRQMIIUPCOQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2S4/c1-3-21(17-11-7-5-8-12-17)19(23)25-15-16-26-20(24)22(4-2)18-13-9-6-10-14-18/h5-14H,3-4,15-16H2,1-2H3.
What are the key properties of 2-[ethyl(phenyl)carbamothioyl]sulfanylethyl N-ethyl-N-phenylcarbamodithioate?
2-[ethyl(phenyl)carbamothioyl]sulfanylethyl N-ethyl-N-phenylcarbamodithioate has a molecular weight of 420.69 g/mol, XLogP of 6.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(phenyl)carbamothioyl]sulfanylethyl N-ethyl-N-phenylcarbamodithioate is sourced from PubChem (CID 102275422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).