[ethyl-[(4-hydroxyphenyl)methyl]carbamothioyl]sulfanyl N-ethyl-N-[(4-hydroxyphenyl)methyl]carbamodithioate

C20H24N2O2S4 — CID 164611300

IUPAC[ethyl-[(4-hydroxyphenyl)methyl]carbamothioyl]sulfanyl N-ethyl-N-[(4-hydroxyphenyl)methyl]carbamodithioate
SMILESCCN(Cc1ccc(O)cc1)C(=S)SSC(=S)N(CC)Cc1ccc(O)cc1
InChIInChI=1S/C20H24N2O2S4/c1-3-21(13-15-5-9-17(23)10-6-15)19(25)27-28-20(26)22(4-2)14-16-7-11-18(24)12-8-16/h5-12,23-24H,3-4,13-14H2,1-2H3
InChIKeyKSYKRGUKXLCIKX-UHFFFAOYSA-N
MW452.69 g/mol
LogP5.39
Rot. Bonds6

About [ethyl-[(4-hydroxyphenyl)methyl]carbamothioyl]sulfanyl N-ethyl-N-[(4-hydroxyphenyl)methyl]carbamodithioate

[ethyl-[(4-hydroxyphenyl)methyl]carbamothioyl]sulfanyl N-ethyl-N-[(4-hydroxyphenyl)methyl]carbamodithioate (PubChem CID 164611300) has the molecular formula C20H24N2O2S4 and a molecular weight of 452.69 g/mol. Its IUPAC name is [ethyl-[(4-hydroxyphenyl)methyl]carbamothioyl]sulfanyl N-ethyl-N-[(4-hydroxyphenyl)methyl]carbamodithioate.

Molecular Properties

Compound Name[ethyl-[(4-hydroxyphenyl)methyl]carbamothioyl]sulfanyl N-ethyl-N-[(4-hydroxyphenyl)methyl]carbamodithioate
PubChem CID164611300
Molecular FormulaC20H24N2O2S4
Molecular Weight452.69 g/mol
Exact Mass452.07
IUPAC Name[ethyl-[(4-hydroxyphenyl)methyl]carbamothioyl]sulfanyl N-ethyl-N-[(4-hydroxyphenyl)methyl]carbamodithioate
SMILESCCN(Cc1ccc(O)cc1)C(=S)SSC(=S)N(CC)Cc1ccc(O)cc1
InChIInChI=1S/C20H24N2O2S4/c1-3-21(13-15-5-9-17(23)10-6-15)19(25)27-28-20(26)22(4-2)14-16-7-11-18(24)12-8-16/h5-12,23-24H,3-4,13-14H2,1-2H3
InChIKeyKSYKRGUKXLCIKX-UHFFFAOYSA-N
XLogP5.39
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.69
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [ethyl-[(4-hydroxyphenyl)methyl]carbamothioyl]sulfanyl N-ethyl-N-[(4-hydroxyphenyl)methyl]carbamodithioate?
The IUPAC name of [ethyl-[(4-hydroxyphenyl)methyl]carbamothioyl]sulfanyl N-ethyl-N-[(4-hydroxyphenyl)methyl]carbamodithioate (CID 164611300) is [ethyl-[(4-hydroxyphenyl)methyl]carbamothioyl]sulfanyl N-ethyl-N-[(4-hydroxyphenyl)methyl]carbamodithioate.
What is the SMILES notation for [ethyl-[(4-hydroxyphenyl)methyl]carbamothioyl]sulfanyl N-ethyl-N-[(4-hydroxyphenyl)methyl]carbamodithioate?
The canonical SMILES for [ethyl-[(4-hydroxyphenyl)methyl]carbamothioyl]sulfanyl N-ethyl-N-[(4-hydroxyphenyl)methyl]carbamodithioate is CCN(Cc1ccc(O)cc1)C(=S)SSC(=S)N(CC)Cc1ccc(O)cc1.
What is the InChIKey of [ethyl-[(4-hydroxyphenyl)methyl]carbamothioyl]sulfanyl N-ethyl-N-[(4-hydroxyphenyl)methyl]carbamodithioate?
The InChIKey is KSYKRGUKXLCIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S4/c1-3-21(13-15-5-9-17(23)10-6-15)19(25)27-28-20(26)22(4-2)14-16-7-11-18(24)12-8-16/h5-12,23-24H,3-4,13-14H2,1-2H3.
What are the key properties of [ethyl-[(4-hydroxyphenyl)methyl]carbamothioyl]sulfanyl N-ethyl-N-[(4-hydroxyphenyl)methyl]carbamodithioate?
[ethyl-[(4-hydroxyphenyl)methyl]carbamothioyl]sulfanyl N-ethyl-N-[(4-hydroxyphenyl)methyl]carbamodithioate has a molecular weight of 452.69 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [ethyl-[(4-hydroxyphenyl)methyl]carbamothioyl]sulfanyl N-ethyl-N-[(4-hydroxyphenyl)methyl]carbamodithioate is sourced from PubChem (CID 164611300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).