methyl N-[[1-(2-methylsulfanylphenyl)cyclopropyl]methyl]carbamate

C13H17NO2S — CID 110477808

IUPACmethyl N-[[1-(2-methylsulfanylphenyl)cyclopropyl]methyl]carbamate
SMILESCOC(=O)NCC1(c2ccccc2SC)CC1
InChIInChI=1S/C13H17NO2S/c1-16-12(15)14-9-13(7-8-13)10-5-3-4-6-11(10)17-2/h3-6H,7-9H2,1-2H3,(H,14,15)
InChIKeyZIRHVYAPVCCAPJ-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.80
Rot. Bonds4

About methyl N-[[1-(2-methylsulfanylphenyl)cyclopropyl]methyl]carbamate

methyl N-[[1-(2-methylsulfanylphenyl)cyclopropyl]methyl]carbamate (PubChem CID 110477808) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is methyl N-[[1-(2-methylsulfanylphenyl)cyclopropyl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[1-(2-methylsulfanylphenyl)cyclopropyl]methyl]carbamate
PubChem CID110477808
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Namemethyl N-[[1-(2-methylsulfanylphenyl)cyclopropyl]methyl]carbamate
SMILESCOC(=O)NCC1(c2ccccc2SC)CC1
InChIInChI=1S/C13H17NO2S/c1-16-12(15)14-9-13(7-8-13)10-5-3-4-6-11(10)17-2/h3-6H,7-9H2,1-2H3,(H,14,15)
InChIKeyZIRHVYAPVCCAPJ-UHFFFAOYSA-N
XLogP2.80
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-hydroxy-N-[[1-(2-methylsulfanylphenyl)cyclopropyl]methyl]propanamide
CID 110480743
methyl N-[[1-(2-methoxyphenyl)cyclobutyl]methyl]carbamate
CID 110477745
1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-methoxyurea
CID 56806394
methyl N-[(2-methylsulfanylphenyl)methyl]carbamate
CID 110477809
methyl N-[(1-thiophen-2-ylcyclopropyl)methyl]carbamate
CID 30522713
1-methoxy-3-[(1-phenylcyclopropyl)methyl]urea
CID 47159768
2-amino-N-[[1-(2-chlorophenyl)cyclopropyl]methyl]-3-methoxypropanamide;hydrochloride
CID 120993759
1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-3-(2-methylpropyl)urea
CID 60612371
2-amino-N-[[1-(2-fluorophenyl)cyclopropyl]methyl]-2-methylpropanamide
CID 110480076
2-[[1-(2-methylphenyl)cyclopropyl]methylcarbamoylamino]propanediamide
CID 52910224
2-amino-N-[[1-(2-methylphenyl)cyclopropyl]methyl]acetamide;hydrochloride
CID 119315817
1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-3-(1-methoxypropan-2-yl)urea
CID 60612373

Frequently Asked Questions

What is the IUPAC name of methyl N-[[1-(2-methylsulfanylphenyl)cyclopropyl]methyl]carbamate?
The IUPAC name of methyl N-[[1-(2-methylsulfanylphenyl)cyclopropyl]methyl]carbamate (CID 110477808) is methyl N-[[1-(2-methylsulfanylphenyl)cyclopropyl]methyl]carbamate.
What is the SMILES notation for methyl N-[[1-(2-methylsulfanylphenyl)cyclopropyl]methyl]carbamate?
The canonical SMILES for methyl N-[[1-(2-methylsulfanylphenyl)cyclopropyl]methyl]carbamate is COC(=O)NCC1(c2ccccc2SC)CC1.
What is the InChIKey of methyl N-[[1-(2-methylsulfanylphenyl)cyclopropyl]methyl]carbamate?
The InChIKey is ZIRHVYAPVCCAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-16-12(15)14-9-13(7-8-13)10-5-3-4-6-11(10)17-2/h3-6H,7-9H2,1-2H3,(H,14,15).
What are the key properties of methyl N-[[1-(2-methylsulfanylphenyl)cyclopropyl]methyl]carbamate?
methyl N-[[1-(2-methylsulfanylphenyl)cyclopropyl]methyl]carbamate has a molecular weight of 251.35 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[1-(2-methylsulfanylphenyl)cyclopropyl]methyl]carbamate is sourced from PubChem (CID 110477808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).