[4-[[tert-butyl(2-hydroxyethyl)carbamothioyl]sulfanylmethyl]phenyl]methyl N-tert-butyl-N-(2-hydroxyethyl)carbamodithioate

C22H36N2O2S4 — CID 19909997

IUPAC[4-[[tert-butyl(2-hydroxyethyl)carbamothioyl]sulfanylmethyl]phenyl]methyl N-tert-butyl-N-(2-hydroxyethyl)carbamodithioate
SMILESCC(C)(C)N(CCO)C(=S)SCc1ccc(CSC(=S)N(CCO)C(C)(C)C)cc1
InChIInChI=1S/C22H36N2O2S4/c1-21(2,3)23(11-13-25)19(27)29-15-17-7-9-18(10-8-17)16-30-20(28)24(12-14-26)22(4,5)6/h7-10,25-26H,11-16H2,1-6H3
InChIKeyZLRDXIZURSJGMB-UHFFFAOYSA-N
MW488.81 g/mol
LogP4.91
Rot. Bonds8

About [4-[[tert-butyl(2-hydroxyethyl)carbamothioyl]sulfanylmethyl]phenyl]methyl N-tert-butyl-N-(2-hydroxyethyl)carbamodithioate

[4-[[tert-butyl(2-hydroxyethyl)carbamothioyl]sulfanylmethyl]phenyl]methyl N-tert-butyl-N-(2-hydroxyethyl)carbamodithioate (PubChem CID 19909997) has the molecular formula C22H36N2O2S4 and a molecular weight of 488.81 g/mol. Its IUPAC name is [4-[[tert-butyl(2-hydroxyethyl)carbamothioyl]sulfanylmethyl]phenyl]methyl N-tert-butyl-N-(2-hydroxyethyl)carbamodithioate.

Molecular Properties

Compound Name[4-[[tert-butyl(2-hydroxyethyl)carbamothioyl]sulfanylmethyl]phenyl]methyl N-tert-butyl-N-(2-hydroxyethyl)carbamodithioate
PubChem CID19909997
Molecular FormulaC22H36N2O2S4
Molecular Weight488.81 g/mol
Exact Mass488.17
IUPAC Name[4-[[tert-butyl(2-hydroxyethyl)carbamothioyl]sulfanylmethyl]phenyl]methyl N-tert-butyl-N-(2-hydroxyethyl)carbamodithioate
SMILESCC(C)(C)N(CCO)C(=S)SCc1ccc(CSC(=S)N(CCO)C(C)(C)C)cc1
InChIInChI=1S/C22H36N2O2S4/c1-21(2,3)23(11-13-25)19(27)29-15-17-7-9-18(10-8-17)16-30-20(28)24(12-14-26)22(4,5)6/h7-10,25-26H,11-16H2,1-6H3
InChIKeyZLRDXIZURSJGMB-UHFFFAOYSA-N
XLogP4.91
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.81
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[tert-butyl(2-hydroxyethyl)carbamothioyl]sulfanylmethyl]phenyl]methyl N-tert-butyl-N-(2-hydroxyethyl)carbamodithioate?
The IUPAC name of [4-[[tert-butyl(2-hydroxyethyl)carbamothioyl]sulfanylmethyl]phenyl]methyl N-tert-butyl-N-(2-hydroxyethyl)carbamodithioate (CID 19909997) is [4-[[tert-butyl(2-hydroxyethyl)carbamothioyl]sulfanylmethyl]phenyl]methyl N-tert-butyl-N-(2-hydroxyethyl)carbamodithioate.
What is the SMILES notation for [4-[[tert-butyl(2-hydroxyethyl)carbamothioyl]sulfanylmethyl]phenyl]methyl N-tert-butyl-N-(2-hydroxyethyl)carbamodithioate?
The canonical SMILES for [4-[[tert-butyl(2-hydroxyethyl)carbamothioyl]sulfanylmethyl]phenyl]methyl N-tert-butyl-N-(2-hydroxyethyl)carbamodithioate is CC(C)(C)N(CCO)C(=S)SCc1ccc(CSC(=S)N(CCO)C(C)(C)C)cc1.
What is the InChIKey of [4-[[tert-butyl(2-hydroxyethyl)carbamothioyl]sulfanylmethyl]phenyl]methyl N-tert-butyl-N-(2-hydroxyethyl)carbamodithioate?
The InChIKey is ZLRDXIZURSJGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O2S4/c1-21(2,3)23(11-13-25)19(27)29-15-17-7-9-18(10-8-17)16-30-20(28)24(12-14-26)22(4,5)6/h7-10,25-26H,11-16H2,1-6H3.
What are the key properties of [4-[[tert-butyl(2-hydroxyethyl)carbamothioyl]sulfanylmethyl]phenyl]methyl N-tert-butyl-N-(2-hydroxyethyl)carbamodithioate?
[4-[[tert-butyl(2-hydroxyethyl)carbamothioyl]sulfanylmethyl]phenyl]methyl N-tert-butyl-N-(2-hydroxyethyl)carbamodithioate has a molecular weight of 488.81 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[tert-butyl(2-hydroxyethyl)carbamothioyl]sulfanylmethyl]phenyl]methyl N-tert-butyl-N-(2-hydroxyethyl)carbamodithioate is sourced from PubChem (CID 19909997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).