2-(2-chlorophenoxy)ethyl N'-[(2R)-1-methoxypropan-2-yl]carbamimidothioate

C13H19ClN2O2S — CID 8775840

IUPAC2-(2-chlorophenoxy)ethyl N'-[(2R)-1-methoxypropan-2-yl]carbamimidothioate
SMILESCOC[C@@H](C)/N=C(\N)SCCOc1ccccc1Cl
InChIInChI=1S/C13H19ClN2O2S/c1-10(9-17-2)16-13(15)19-8-7-18-12-6-4-3-5-11(12)14/h3-6,10H,7-9H2,1-2H3,(H2,15,16)/t10-/m1/s1
InChIKeyWZMWQENQUFDRHC-SNVBAGLBSA-N
MW302.83 g/mol
LogP2.80
Rot. Bonds7

About 2-(2-chlorophenoxy)ethyl N'-[(2R)-1-methoxypropan-2-yl]carbamimidothioate

2-(2-chlorophenoxy)ethyl N'-[(2R)-1-methoxypropan-2-yl]carbamimidothioate (PubChem CID 8775840) has the molecular formula C13H19ClN2O2S and a molecular weight of 302.83 g/mol. Its IUPAC name is 2-(2-chlorophenoxy)ethyl N'-[(2R)-1-methoxypropan-2-yl]carbamimidothioate.

Molecular Properties

Compound Name2-(2-chlorophenoxy)ethyl N'-[(2R)-1-methoxypropan-2-yl]carbamimidothioate
PubChem CID8775840
Molecular FormulaC13H19ClN2O2S
Molecular Weight302.83 g/mol
Exact Mass302.09
IUPAC Name2-(2-chlorophenoxy)ethyl N'-[(2R)-1-methoxypropan-2-yl]carbamimidothioate
SMILESCOC[C@@H](C)/N=C(\N)SCCOc1ccccc1Cl
InChIInChI=1S/C13H19ClN2O2S/c1-10(9-17-2)16-13(15)19-8-7-18-12-6-4-3-5-11(12)14/h3-6,10H,7-9H2,1-2H3,(H2,15,16)/t10-/m1/s1
InChIKeyWZMWQENQUFDRHC-SNVBAGLBSA-N
XLogP2.80
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.83
LogP ≤ 52.80
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

2-(2-chlorophenoxy)ethyl N'-methylcarbamimidothioate
CID 8776329
2-(2-chlorophenoxy)ethyl N'-tert-butylcarbamimidothioate
CID 8776602
2-(2-chlorophenoxy)ethyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate
CID 8776033
(2-bromophenyl)methyl N'-[(2S)-1-methoxypropan-2-yl]carbamimidothioate
CID 8775867
1-[2-(2-chlorophenoxy)ethylsulfanyl]propan-2-amine
CID 66218937
1-chloro-2-(4-methoxybutoxy)benzene
CID 59339544
(2S)-2-amino-3-[2-(2-chlorophenoxy)ethylsulfanyl]propanoic acid
CID 93031277
(2S)-1-(2-chlorophenoxy)propan-2-amine
CID 42221597
1-(2-chlorophenoxy)-4-methoxybutan-2-amine
CID 117236727
methyl 2-amino-3-(2-chlorophenoxy)propanoate
CID 86263203
1-chloro-2-(6-propan-2-ylsulfanylhexoxy)benzene
CID 2232763
methyl 2-[3-(2-chlorophenoxy)propanoylamino]propanoate
CID 60753235

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenoxy)ethyl N'-[(2R)-1-methoxypropan-2-yl]carbamimidothioate?
The IUPAC name of 2-(2-chlorophenoxy)ethyl N'-[(2R)-1-methoxypropan-2-yl]carbamimidothioate (CID 8775840) is 2-(2-chlorophenoxy)ethyl N'-[(2R)-1-methoxypropan-2-yl]carbamimidothioate.
What is the SMILES notation for 2-(2-chlorophenoxy)ethyl N'-[(2R)-1-methoxypropan-2-yl]carbamimidothioate?
The canonical SMILES for 2-(2-chlorophenoxy)ethyl N'-[(2R)-1-methoxypropan-2-yl]carbamimidothioate is COC[C@@H](C)/N=C(\N)SCCOc1ccccc1Cl.
What is the InChIKey of 2-(2-chlorophenoxy)ethyl N'-[(2R)-1-methoxypropan-2-yl]carbamimidothioate?
The InChIKey is WZMWQENQUFDRHC-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H19ClN2O2S/c1-10(9-17-2)16-13(15)19-8-7-18-12-6-4-3-5-11(12)14/h3-6,10H,7-9H2,1-2H3,(H2,15,16)/t10-/m1/s1.
What are the key properties of 2-(2-chlorophenoxy)ethyl N'-[(2R)-1-methoxypropan-2-yl]carbamimidothioate?
2-(2-chlorophenoxy)ethyl N'-[(2R)-1-methoxypropan-2-yl]carbamimidothioate has a molecular weight of 302.83 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenoxy)ethyl N'-[(2R)-1-methoxypropan-2-yl]carbamimidothioate is sourced from PubChem (CID 8775840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).