2-phenoxyethyl N'-methylcarbamimidothioate

C10H14N2OS — CID 8776313

IUPAC2-phenoxyethyl N'-methylcarbamimidothioate
SMILESC/N=C(\N)SCCOc1ccccc1
InChIInChI=1S/C10H14N2OS/c1-12-10(11)14-8-7-13-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H2,11,12)
InChIKeyLSYRPPQRXUCBQS-UHFFFAOYSA-N
MW210.30 g/mol
LogP1.74
Rot. Bonds4

About 2-phenoxyethyl N'-methylcarbamimidothioate

2-phenoxyethyl N'-methylcarbamimidothioate (PubChem CID 8776313) has the molecular formula C10H14N2OS and a molecular weight of 210.30 g/mol. Its IUPAC name is 2-phenoxyethyl N'-methylcarbamimidothioate.

Molecular Properties

Compound Name2-phenoxyethyl N'-methylcarbamimidothioate
PubChem CID8776313
Molecular FormulaC10H14N2OS
Molecular Weight210.30 g/mol
Exact Mass210.08
IUPAC Name2-phenoxyethyl N'-methylcarbamimidothioate
SMILESC/N=C(\N)SCCOc1ccccc1
InChIInChI=1S/C10H14N2OS/c1-12-10(11)14-8-7-13-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H2,11,12)
InChIKeyLSYRPPQRXUCBQS-UHFFFAOYSA-N
XLogP1.74
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 51.74
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-chlorophenoxy)ethyl N'-methylcarbamimidothioate
CID 8776329
2-phenoxyethyl N'-cyclopentylcarbamimidothioate
CID 8775130
methyl N'-(2-phenoxyethyl)carbamimidothioate
CID 163795646
2-phenoxyethyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate
CID 8776009
2-(4-methoxyphenoxy)ethyl N'-aminocarbamimidothioate
CID 77060666
2-(4-fluorophenoxy)ethyl N'-[(1S)-1-phenylethyl]carbamimidothioate
CID 8775688
ethane;2-methylsulfanylethoxybenzene
CID 54419236
2-(4-methoxyphenoxy)ethyl N'-ethylcarbamimidothioate
CID 8774947
3-(N'-phenylcarbamimidoyl)sulfanylpropyl N'-[4-(2-methoxyethoxy)phenyl]carbamimidothioate
CID 56836305
N'-(3-phenoxypropyl)propanimidamide
CID 63175356
2-(4-chlorophenoxy)ethyl N'-aminocarbamimidothioate
CID 77059870
2-(4-fluorophenoxy)ethyl N'-(3-methoxyphenyl)carbamimidothioate
CID 8776447

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl N'-methylcarbamimidothioate?
The IUPAC name of 2-phenoxyethyl N'-methylcarbamimidothioate (CID 8776313) is 2-phenoxyethyl N'-methylcarbamimidothioate.
What is the SMILES notation for 2-phenoxyethyl N'-methylcarbamimidothioate?
The canonical SMILES for 2-phenoxyethyl N'-methylcarbamimidothioate is C/N=C(\N)SCCOc1ccccc1.
What is the InChIKey of 2-phenoxyethyl N'-methylcarbamimidothioate?
The InChIKey is LSYRPPQRXUCBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2OS/c1-12-10(11)14-8-7-13-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H2,11,12).
What are the key properties of 2-phenoxyethyl N'-methylcarbamimidothioate?
2-phenoxyethyl N'-methylcarbamimidothioate has a molecular weight of 210.30 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl N'-methylcarbamimidothioate is sourced from PubChem (CID 8776313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).