2-(4-chlorophenoxy)ethyl N'-[(2R)-butan-2-yl]carbamimidothioate

C13H19ClN2OS — CID 8775071

IUPAC2-(4-chlorophenoxy)ethyl N'-[(2R)-butan-2-yl]carbamimidothioate
SMILESCC[C@@H](C)/N=C(\N)SCCOc1ccc(Cl)cc1
InChIInChI=1S/C13H19ClN2OS/c1-3-10(2)16-13(15)18-9-8-17-12-6-4-11(14)5-7-12/h4-7,10H,3,8-9H2,1-2H3,(H2,15,16)/t10-/m1/s1
InChIKeyOGJMCGWZMQTVOK-SNVBAGLBSA-N
MW286.83 g/mol
LogP3.57
Rot. Bonds6

About 2-(4-chlorophenoxy)ethyl N'-[(2R)-butan-2-yl]carbamimidothioate

2-(4-chlorophenoxy)ethyl N'-[(2R)-butan-2-yl]carbamimidothioate (PubChem CID 8775071) has the molecular formula C13H19ClN2OS and a molecular weight of 286.83 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)ethyl N'-[(2R)-butan-2-yl]carbamimidothioate.

Molecular Properties

Compound Name2-(4-chlorophenoxy)ethyl N'-[(2R)-butan-2-yl]carbamimidothioate
PubChem CID8775071
Molecular FormulaC13H19ClN2OS
Molecular Weight286.83 g/mol
Exact Mass286.09
IUPAC Name2-(4-chlorophenoxy)ethyl N'-[(2R)-butan-2-yl]carbamimidothioate
SMILESCC[C@@H](C)/N=C(\N)SCCOc1ccc(Cl)cc1
InChIInChI=1S/C13H19ClN2OS/c1-3-10(2)16-13(15)18-9-8-17-12-6-4-11(14)5-7-12/h4-7,10H,3,8-9H2,1-2H3,(H2,15,16)/t10-/m1/s1
InChIKeyOGJMCGWZMQTVOK-SNVBAGLBSA-N
XLogP3.57
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.83
LogP ≤ 53.57
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'-[(2S)-butan-2-yl]carbamimidothioate
CID 8775084
2-(4-chlorophenoxy)ethyl N'-aminocarbamimidothioate
CID 77059870
2-(4-chlorophenoxy)ethyl N'-(4-ethoxyphenyl)carbamimidothioate
CID 8775293
2-(4-chlorophenyl)sulfanylethyl N'-[(2R)-1-methoxypropan-2-yl]carbamimidothioate
CID 8775864
2-(4-chlorophenoxy)ethyl N'-(3-methylphenyl)carbamimidothioate
CID 8776546
2-(4-ethoxyphenoxy)ethyl N'-tert-butylcarbamimidothioate
CID 8776606
2-(4-fluorophenoxy)ethyl N'-[(1S)-1-phenylethyl]carbamimidothioate
CID 8775688
2-(2-chlorophenoxy)ethyl N'-[(2R)-1-methoxypropan-2-yl]carbamimidothioate
CID 8775840
2-(4-methoxyphenoxy)ethyl N'-ethylcarbamimidothioate
CID 8774947
2-(4-methoxyphenoxy)ethyl N'-aminocarbamimidothioate
CID 77060666
2-phenoxyethyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate
CID 8776009
2-phenoxyethyl N'-methylcarbamimidothioate
CID 8776313

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)ethyl N'-[(2R)-butan-2-yl]carbamimidothioate?
The IUPAC name of 2-(4-chlorophenoxy)ethyl N'-[(2R)-butan-2-yl]carbamimidothioate (CID 8775071) is 2-(4-chlorophenoxy)ethyl N'-[(2R)-butan-2-yl]carbamimidothioate.
What is the SMILES notation for 2-(4-chlorophenoxy)ethyl N'-[(2R)-butan-2-yl]carbamimidothioate?
The canonical SMILES for 2-(4-chlorophenoxy)ethyl N'-[(2R)-butan-2-yl]carbamimidothioate is CC[C@@H](C)/N=C(\N)SCCOc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenoxy)ethyl N'-[(2R)-butan-2-yl]carbamimidothioate?
The InChIKey is OGJMCGWZMQTVOK-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H19ClN2OS/c1-3-10(2)16-13(15)18-9-8-17-12-6-4-11(14)5-7-12/h4-7,10H,3,8-9H2,1-2H3,(H2,15,16)/t10-/m1/s1.
What are the key properties of 2-(4-chlorophenoxy)ethyl N'-[(2R)-butan-2-yl]carbamimidothioate?
2-(4-chlorophenoxy)ethyl N'-[(2R)-butan-2-yl]carbamimidothioate has a molecular weight of 286.83 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)ethyl N'-[(2R)-butan-2-yl]carbamimidothioate is sourced from PubChem (CID 8775071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).