methyl N-(4-methoxyphenyl)-N-methylcarbamodithioate

C10H13NOS2 — CID 14595849

IUPACmethyl N-(4-methoxyphenyl)-N-methylcarbamodithioate
SMILESCOc1ccc(N(C)C(=S)SC)cc1
InChIInChI=1S/C10H13NOS2/c1-11(10(13)14-3)8-4-6-9(12-2)7-5-8/h4-7H,1-3H3
InChIKeyDQHLSQKQSZBHEU-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.78
Rot. Bonds2

About methyl N-(4-methoxyphenyl)-N-methylcarbamodithioate

methyl N-(4-methoxyphenyl)-N-methylcarbamodithioate (PubChem CID 14595849) has the molecular formula C10H13NOS2 and a molecular weight of 227.35 g/mol. Its IUPAC name is methyl N-(4-methoxyphenyl)-N-methylcarbamodithioate.

Molecular Properties

Compound Namemethyl N-(4-methoxyphenyl)-N-methylcarbamodithioate
PubChem CID14595849
Molecular FormulaC10H13NOS2
Molecular Weight227.35 g/mol
Exact Mass227.04
IUPAC Namemethyl N-(4-methoxyphenyl)-N-methylcarbamodithioate
SMILESCOc1ccc(N(C)C(=S)SC)cc1
InChIInChI=1S/C10H13NOS2/c1-11(10(13)14-3)8-4-6-9(12-2)7-5-8/h4-7H,1-3H3
InChIKeyDQHLSQKQSZBHEU-UHFFFAOYSA-N
XLogP2.78
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl N-(4-methoxyphenyl)-N-methylcarbamodithioate?
The IUPAC name of methyl N-(4-methoxyphenyl)-N-methylcarbamodithioate (CID 14595849) is methyl N-(4-methoxyphenyl)-N-methylcarbamodithioate.
What is the SMILES notation for methyl N-(4-methoxyphenyl)-N-methylcarbamodithioate?
The canonical SMILES for methyl N-(4-methoxyphenyl)-N-methylcarbamodithioate is COc1ccc(N(C)C(=S)SC)cc1.
What is the InChIKey of methyl N-(4-methoxyphenyl)-N-methylcarbamodithioate?
The InChIKey is DQHLSQKQSZBHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NOS2/c1-11(10(13)14-3)8-4-6-9(12-2)7-5-8/h4-7H,1-3H3.
What are the key properties of methyl N-(4-methoxyphenyl)-N-methylcarbamodithioate?
methyl N-(4-methoxyphenyl)-N-methylcarbamodithioate has a molecular weight of 227.35 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(4-methoxyphenyl)-N-methylcarbamodithioate is sourced from PubChem (CID 14595849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).