methyl N-(4-ethoxyphenyl)carbamodithioate

C10H13NOS2 — CID 3032585

IUPACmethyl N-(4-ethoxyphenyl)carbamodithioate
SMILESCCOc1ccc(NC(=S)SC)cc1
InChIInChI=1S/C10H13NOS2/c1-3-12-9-6-4-8(5-7-9)11-10(13)14-2/h4-7H,3H2,1-2H3,(H,11,13)
InChIKeyLMRCFYUILLMSDJ-UHFFFAOYSA-N
MW227.35 g/mol
LogP3.15
Rot. Bonds3

About methyl N-(4-ethoxyphenyl)carbamodithioate

methyl N-(4-ethoxyphenyl)carbamodithioate (PubChem CID 3032585) has the molecular formula C10H13NOS2 and a molecular weight of 227.35 g/mol. Its IUPAC name is methyl N-(4-ethoxyphenyl)carbamodithioate.

Molecular Properties

Compound Namemethyl N-(4-ethoxyphenyl)carbamodithioate
PubChem CID3032585
Molecular FormulaC10H13NOS2
Molecular Weight227.35 g/mol
Exact Mass227.04
IUPAC Namemethyl N-(4-ethoxyphenyl)carbamodithioate
SMILESCCOc1ccc(NC(=S)SC)cc1
InChIInChI=1S/C10H13NOS2/c1-3-12-9-6-4-8(5-7-9)11-10(13)14-2/h4-7H,3H2,1-2H3,(H,11,13)
InChIKeyLMRCFYUILLMSDJ-UHFFFAOYSA-N
XLogP3.15
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 53.15
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

1,3-bis(4-ethoxyphenyl)thiourea;dysprosium
CID 88592955
1,3-bis(4-ethoxyphenyl)thiourea;germane
CID 172997762
1,3-bis(4-ethoxyphenyl)thiourea;neodymium
CID 87072028
methyl N-[4-(2-aminoethoxy)phenyl]carbamodithioate;hydrochloride
CID 23146063
CID 87125510
CID 87125510
barium(2+);1,3-bis(4-ethoxyphenyl)thiourea;ethanol;hydride
CID 173291202
1-(4-ethoxyphenyl)-3-(3-methylsulfanylpropyl)thiourea
CID 8620160
3-(4-ethoxyphenyl)-1,1-bis(2-hydroxyethyl)thiourea
CID 23855801
1-(4-cyanophenyl)-3-(4-ethoxyphenyl)thiourea
CID 23904984
3-(4-ethoxyphenyl)-1-methyl-1-propan-2-ylthiourea
CID 8627705
1-(4-ethoxyphenyl)-3-[[3-[2-[(4-ethoxyphenyl)carbamothioyl]hydrazinyl]-3-oxopropanoyl]amino]thiourea
CID 2831126
1-N,4-N-bis(4-ethoxyphenyl)benzene-1,4-diamine
CID 139791472

Frequently Asked Questions

What is the IUPAC name of methyl N-(4-ethoxyphenyl)carbamodithioate?
The IUPAC name of methyl N-(4-ethoxyphenyl)carbamodithioate (CID 3032585) is methyl N-(4-ethoxyphenyl)carbamodithioate.
What is the SMILES notation for methyl N-(4-ethoxyphenyl)carbamodithioate?
The canonical SMILES for methyl N-(4-ethoxyphenyl)carbamodithioate is CCOc1ccc(NC(=S)SC)cc1.
What is the InChIKey of methyl N-(4-ethoxyphenyl)carbamodithioate?
The InChIKey is LMRCFYUILLMSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NOS2/c1-3-12-9-6-4-8(5-7-9)11-10(13)14-2/h4-7H,3H2,1-2H3,(H,11,13).
What are the key properties of methyl N-(4-ethoxyphenyl)carbamodithioate?
methyl N-(4-ethoxyphenyl)carbamodithioate has a molecular weight of 227.35 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(4-ethoxyphenyl)carbamodithioate is sourced from PubChem (CID 3032585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).