2-(4-methylphenoxy)ethyl N'-(3,4-dimethylphenyl)carbamimidothioate

C18H22N2OS — CID 8776659

IUPAC2-(4-methylphenoxy)ethyl N'-(3,4-dimethylphenyl)carbamimidothioate
SMILESCc1ccc(OCCS/C(N)=N\c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C18H22N2OS/c1-13-4-8-17(9-5-13)21-10-11-22-18(19)20-16-7-6-14(2)15(3)12-16/h4-9,12H,10-11H2,1-3H3,(H2,19,20)
InChIKeyMGHPQSCRAWTQBH-UHFFFAOYSA-N
MW314.45 g/mol
LogP4.37
Rot. Bonds5

About 2-(4-methylphenoxy)ethyl N'-(3,4-dimethylphenyl)carbamimidothioate

2-(4-methylphenoxy)ethyl N'-(3,4-dimethylphenyl)carbamimidothioate (PubChem CID 8776659) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is 2-(4-methylphenoxy)ethyl N'-(3,4-dimethylphenyl)carbamimidothioate.

Molecular Properties

Compound Name2-(4-methylphenoxy)ethyl N'-(3,4-dimethylphenyl)carbamimidothioate
PubChem CID8776659
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC Name2-(4-methylphenoxy)ethyl N'-(3,4-dimethylphenyl)carbamimidothioate
SMILESCc1ccc(OCCS/C(N)=N\c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C18H22N2OS/c1-13-4-8-17(9-5-13)21-10-11-22-18(19)20-16-7-6-14(2)15(3)12-16/h4-9,12H,10-11H2,1-3H3,(H2,19,20)
InChIKeyMGHPQSCRAWTQBH-UHFFFAOYSA-N
XLogP4.37
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-(2,4-dichlorophenoxy)ethyl N'-(3,4-dimethylphenyl)carbamimidothioate
CID 8776664
2-(4-chlorophenoxy)ethyl N'-(3-methylphenyl)carbamimidothioate
CID 8776546
2-(4-methylphenoxy)ethyl carbamodithioate
CID 2294136
2-(4-chlorophenoxy)ethyl N'-(4-ethoxyphenyl)carbamimidothioate
CID 8775293
2-(4-fluorophenoxy)ethyl N'-(3-methoxyphenyl)carbamimidothioate
CID 8776447
3-(N'-phenylcarbamimidoyl)sulfanylpropyl N'-[4-(2-methoxyethoxy)phenyl]carbamimidothioate
CID 56836305
S-[2-(4-methylphenoxy)ethyl] ethanethioate
CID 118201210
2-phenoxyethyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate
CID 8776009
2-(4-methoxyphenoxy)ethyl N'-aminocarbamimidothioate
CID 77060666
2-(3-methylphenoxy)ethyl N'-(2-methoxyphenyl)carbamimidothioate
CID 8776496
(4-carbamoylphenyl)methyl N'-(3,4-dimethylphenyl)carbamimidothioate;hydrochloride
CID 71899863
2-[2-(4-methylphenoxy)ethylsulfanyl]propan-1-amine
CID 66217892

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)ethyl N'-(3,4-dimethylphenyl)carbamimidothioate?
The IUPAC name of 2-(4-methylphenoxy)ethyl N'-(3,4-dimethylphenyl)carbamimidothioate (CID 8776659) is 2-(4-methylphenoxy)ethyl N'-(3,4-dimethylphenyl)carbamimidothioate.
What is the SMILES notation for 2-(4-methylphenoxy)ethyl N'-(3,4-dimethylphenyl)carbamimidothioate?
The canonical SMILES for 2-(4-methylphenoxy)ethyl N'-(3,4-dimethylphenyl)carbamimidothioate is Cc1ccc(OCCS/C(N)=N\c2ccc(C)c(C)c2)cc1.
What is the InChIKey of 2-(4-methylphenoxy)ethyl N'-(3,4-dimethylphenyl)carbamimidothioate?
The InChIKey is MGHPQSCRAWTQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2OS/c1-13-4-8-17(9-5-13)21-10-11-22-18(19)20-16-7-6-14(2)15(3)12-16/h4-9,12H,10-11H2,1-3H3,(H2,19,20).
What are the key properties of 2-(4-methylphenoxy)ethyl N'-(3,4-dimethylphenyl)carbamimidothioate?
2-(4-methylphenoxy)ethyl N'-(3,4-dimethylphenyl)carbamimidothioate has a molecular weight of 314.45 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenoxy)ethyl N'-(3,4-dimethylphenyl)carbamimidothioate is sourced from PubChem (CID 8776659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).