(4-hydroxyphenyl)carbamothioylsulfanyl N-(4-hydroxyphenyl)carbamodithioate

C14H12N2O2S4 — CID 56841322

IUPAC(4-hydroxyphenyl)carbamothioylsulfanyl N-(4-hydroxyphenyl)carbamodithioate
SMILESOc1ccc(NC(=S)SSC(=S)Nc2ccc(O)cc2)cc1
InChIInChI=1S/C14H12N2O2S4/c17-11-5-1-9(2-6-11)15-13(19)21-22-14(20)16-10-3-7-12(18)8-4-10/h1-8,17-18H,(H,15,19)(H,16,20)
InChIKeyFIDGBUGKYTUELU-UHFFFAOYSA-N
MW368.53 g/mol
LogP4.57
Rot. Bonds2

About (4-hydroxyphenyl)carbamothioylsulfanyl N-(4-hydroxyphenyl)carbamodithioate

(4-hydroxyphenyl)carbamothioylsulfanyl N-(4-hydroxyphenyl)carbamodithioate (PubChem CID 56841322) has the molecular formula C14H12N2O2S4 and a molecular weight of 368.53 g/mol. Its IUPAC name is (4-hydroxyphenyl)carbamothioylsulfanyl N-(4-hydroxyphenyl)carbamodithioate.

Molecular Properties

Compound Name(4-hydroxyphenyl)carbamothioylsulfanyl N-(4-hydroxyphenyl)carbamodithioate
PubChem CID56841322
Molecular FormulaC14H12N2O2S4
Molecular Weight368.53 g/mol
Exact Mass367.98
IUPAC Name(4-hydroxyphenyl)carbamothioylsulfanyl N-(4-hydroxyphenyl)carbamodithioate
SMILESOc1ccc(NC(=S)SSC(=S)Nc2ccc(O)cc2)cc1
InChIInChI=1S/C14H12N2O2S4/c17-11-5-1-9(2-6-11)15-13(19)21-22-14(20)16-10-3-7-12(18)8-4-10/h1-8,17-18H,(H,15,19)(H,16,20)
InChIKeyFIDGBUGKYTUELU-UHFFFAOYSA-N
XLogP4.57
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.53
LogP ≤ 54.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4-hydroxyphenyl)carbamothioylsulfanyl N-(4-hydroxyphenyl)carbamodithioate?
The IUPAC name of (4-hydroxyphenyl)carbamothioylsulfanyl N-(4-hydroxyphenyl)carbamodithioate (CID 56841322) is (4-hydroxyphenyl)carbamothioylsulfanyl N-(4-hydroxyphenyl)carbamodithioate.
What is the SMILES notation for (4-hydroxyphenyl)carbamothioylsulfanyl N-(4-hydroxyphenyl)carbamodithioate?
The canonical SMILES for (4-hydroxyphenyl)carbamothioylsulfanyl N-(4-hydroxyphenyl)carbamodithioate is Oc1ccc(NC(=S)SSC(=S)Nc2ccc(O)cc2)cc1.
What is the InChIKey of (4-hydroxyphenyl)carbamothioylsulfanyl N-(4-hydroxyphenyl)carbamodithioate?
The InChIKey is FIDGBUGKYTUELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2S4/c17-11-5-1-9(2-6-11)15-13(19)21-22-14(20)16-10-3-7-12(18)8-4-10/h1-8,17-18H,(H,15,19)(H,16,20).
What are the key properties of (4-hydroxyphenyl)carbamothioylsulfanyl N-(4-hydroxyphenyl)carbamodithioate?
(4-hydroxyphenyl)carbamothioylsulfanyl N-(4-hydroxyphenyl)carbamodithioate has a molecular weight of 368.53 g/mol, XLogP of 4.57, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxyphenyl)carbamothioylsulfanyl N-(4-hydroxyphenyl)carbamodithioate is sourced from PubChem (CID 56841322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).