[4-(hydroxymethyl)phenyl]methyl N,N-diethylcarbamodithioate

C13H19NOS2 — CID 110005187

IUPAC[4-(hydroxymethyl)phenyl]methyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCc1ccc(CO)cc1
InChIInChI=1S/C13H19NOS2/c1-3-14(4-2)13(16)17-10-12-7-5-11(9-15)6-8-12/h5-8,15H,3-4,9-10H2,1-2H3
InChIKeyHEYGDZSOALSRTR-UHFFFAOYSA-N
MW269.44 g/mol
LogP3.04
Rot. Bonds5

About [4-(hydroxymethyl)phenyl]methyl N,N-diethylcarbamodithioate

[4-(hydroxymethyl)phenyl]methyl N,N-diethylcarbamodithioate (PubChem CID 110005187) has the molecular formula C13H19NOS2 and a molecular weight of 269.44 g/mol. Its IUPAC name is [4-(hydroxymethyl)phenyl]methyl N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[4-(hydroxymethyl)phenyl]methyl N,N-diethylcarbamodithioate
PubChem CID110005187
Molecular FormulaC13H19NOS2
Molecular Weight269.44 g/mol
Exact Mass269.09
IUPAC Name[4-(hydroxymethyl)phenyl]methyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCc1ccc(CO)cc1
InChIInChI=1S/C13H19NOS2/c1-3-14(4-2)13(16)17-10-12-7-5-11(9-15)6-8-12/h5-8,15H,3-4,9-10H2,1-2H3
InChIKeyHEYGDZSOALSRTR-UHFFFAOYSA-N
XLogP3.04
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.44
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 4-(diethylcarbamothioylsulfanylmethyl)benzoate
CID 100985282
N,N-diethyl-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]acetamide
CID 83518576
sodium;[4-(chloromethyl)phenyl]-trimethoxysilane;N,N-diethylcarbamodithioate;(4-trimethoxysilylphenyl)methyl N,N-diethylcarbamodithioate
CID 157136706
(4-methylphenyl)methyl N,N-diheptylcarbamodithioate
CID 19910003
4-[[4-(diethylcarbamoyl)phenyl]methylsulfanylcarbothioylsulfanylmethyl]-N,N-diethylbenzamide
CID 142281085
methyl (2S)-2-amino-5-[4-(diethylcarbamothioylsulfanylmethyl)anilino]-5-oxopentanoate;propane
CID 142514357
N-ethyl-4-[[4-[ethyl(2-hydroxyethyl)carbamoyl]phenyl]methylsulfanylcarbothioylsulfanylmethyl]-N-(2-hydroxyethyl)benzamide
CID 101374122
[4-[[tert-butyl(2-hydroxyethyl)carbamothioyl]sulfanylmethyl]phenyl]methyl N-tert-butyl-N-(2-hydroxyethyl)carbamodithioate
CID 19909997
(2-ethenylphenyl)methyl N,N-diethylcarbamodithioate
CID 71350969
3-hydroxypropyl N,N-diethylcarbamodithioate
CID 16726125
(2-methyl-1,3-thiazol-4-yl)methyl N,N-diethylcarbamodithioate
CID 588965
(5-oxo-2H-furan-3-yl)methyl N,N-diethylcarbamodithioate
CID 54582734

Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)phenyl]methyl N,N-diethylcarbamodithioate?
The IUPAC name of [4-(hydroxymethyl)phenyl]methyl N,N-diethylcarbamodithioate (CID 110005187) is [4-(hydroxymethyl)phenyl]methyl N,N-diethylcarbamodithioate.
What is the SMILES notation for [4-(hydroxymethyl)phenyl]methyl N,N-diethylcarbamodithioate?
The canonical SMILES for [4-(hydroxymethyl)phenyl]methyl N,N-diethylcarbamodithioate is CCN(CC)C(=S)SCc1ccc(CO)cc1.
What is the InChIKey of [4-(hydroxymethyl)phenyl]methyl N,N-diethylcarbamodithioate?
The InChIKey is HEYGDZSOALSRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS2/c1-3-14(4-2)13(16)17-10-12-7-5-11(9-15)6-8-12/h5-8,15H,3-4,9-10H2,1-2H3.
What are the key properties of [4-(hydroxymethyl)phenyl]methyl N,N-diethylcarbamodithioate?
[4-(hydroxymethyl)phenyl]methyl N,N-diethylcarbamodithioate has a molecular weight of 269.44 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)phenyl]methyl N,N-diethylcarbamodithioate is sourced from PubChem (CID 110005187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).