2-(3-methylphenoxy)ethyl N'-(2-methoxyphenyl)carbamimidothioate

C17H20N2O2S — CID 8776496

IUPAC2-(3-methylphenoxy)ethyl N'-(2-methoxyphenyl)carbamimidothioate
SMILESCOc1ccccc1/N=C(/N)SCCOc1cccc(C)c1
InChIInChI=1S/C17H20N2O2S/c1-13-6-5-7-14(12-13)21-10-11-22-17(18)19-15-8-3-4-9-16(15)20-2/h3-9,12H,10-11H2,1-2H3,(H2,18,19)
InChIKeyPZDXYWAYINZVPV-UHFFFAOYSA-N
MW316.43 g/mol
LogP3.76
Rot. Bonds6

About 2-(3-methylphenoxy)ethyl N'-(2-methoxyphenyl)carbamimidothioate

2-(3-methylphenoxy)ethyl N'-(2-methoxyphenyl)carbamimidothioate (PubChem CID 8776496) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is 2-(3-methylphenoxy)ethyl N'-(2-methoxyphenyl)carbamimidothioate.

Molecular Properties

Compound Name2-(3-methylphenoxy)ethyl N'-(2-methoxyphenyl)carbamimidothioate
PubChem CID8776496
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name2-(3-methylphenoxy)ethyl N'-(2-methoxyphenyl)carbamimidothioate
SMILESCOc1ccccc1/N=C(/N)SCCOc1cccc(C)c1
InChIInChI=1S/C17H20N2O2S/c1-13-6-5-7-14(12-13)21-10-11-22-17(18)19-15-8-3-4-9-16(15)20-2/h3-9,12H,10-11H2,1-2H3,(H2,18,19)
InChIKeyPZDXYWAYINZVPV-UHFFFAOYSA-N
XLogP3.76
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-methoxyphenyl)-2-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111031973
(2-methylphenyl)methyl N'-(2-methoxyphenyl)carbamimidothioate
CID 8776504
2-(4-fluorophenoxy)ethyl N'-(3-methoxyphenyl)carbamimidothioate
CID 8776447
2-(4-chlorophenoxy)ethyl N'-(3-methylphenyl)carbamimidothioate
CID 8776546
N-[(2-methoxyphenyl)methyl]-3-(3-methylphenoxy)propan-1-amine
CID 82097699
1-(3-methoxyphenyl)-2-[2-(3-methylphenoxy)ethyl]guanidine
CID 111031972
2-phenoxyethyl N'-methylcarbamimidothioate
CID 8776313
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
1-methoxy-4-[2-(3-methylphenoxy)ethoxy]benzene
CID 14047829
1-amino-2-[2-(3-methylphenoxy)ethyl]guanidine
CID 64869053
2-(2-methoxyphenoxy)-N-[2-(3-methylphenoxy)ethyl]propanamide
CID 133219180
2-(4-methylphenoxy)ethyl N'-(3,4-dimethylphenyl)carbamimidothioate
CID 8776659

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)ethyl N'-(2-methoxyphenyl)carbamimidothioate?
The IUPAC name of 2-(3-methylphenoxy)ethyl N'-(2-methoxyphenyl)carbamimidothioate (CID 8776496) is 2-(3-methylphenoxy)ethyl N'-(2-methoxyphenyl)carbamimidothioate.
What is the SMILES notation for 2-(3-methylphenoxy)ethyl N'-(2-methoxyphenyl)carbamimidothioate?
The canonical SMILES for 2-(3-methylphenoxy)ethyl N'-(2-methoxyphenyl)carbamimidothioate is COc1ccccc1/N=C(/N)SCCOc1cccc(C)c1.
What is the InChIKey of 2-(3-methylphenoxy)ethyl N'-(2-methoxyphenyl)carbamimidothioate?
The InChIKey is PZDXYWAYINZVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-13-6-5-7-14(12-13)21-10-11-22-17(18)19-15-8-3-4-9-16(15)20-2/h3-9,12H,10-11H2,1-2H3,(H2,18,19).
What are the key properties of 2-(3-methylphenoxy)ethyl N'-(2-methoxyphenyl)carbamimidothioate?
2-(3-methylphenoxy)ethyl N'-(2-methoxyphenyl)carbamimidothioate has a molecular weight of 316.43 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)ethyl N'-(2-methoxyphenyl)carbamimidothioate is sourced from PubChem (CID 8776496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).