2-(2-chlorophenoxy)ethyl N'-tert-butylcarbamimidothioate

C13H19ClN2OS — CID 8776602

IUPAC2-(2-chlorophenoxy)ethyl N'-tert-butylcarbamimidothioate
SMILESCC(C)(C)/N=C(\N)SCCOc1ccccc1Cl
InChIInChI=1S/C13H19ClN2OS/c1-13(2,3)16-12(15)18-9-8-17-11-7-5-4-6-10(11)14/h4-7H,8-9H2,1-3H3,(H2,15,16)
InChIKeyIDWCCWPHDZOHLX-UHFFFAOYSA-N
MW286.83 g/mol
LogP3.57
Rot. Bonds4

About 2-(2-chlorophenoxy)ethyl N'-tert-butylcarbamimidothioate

2-(2-chlorophenoxy)ethyl N'-tert-butylcarbamimidothioate (PubChem CID 8776602) has the molecular formula C13H19ClN2OS and a molecular weight of 286.83 g/mol. Its IUPAC name is 2-(2-chlorophenoxy)ethyl N'-tert-butylcarbamimidothioate.

Molecular Properties

Compound Name2-(2-chlorophenoxy)ethyl N'-tert-butylcarbamimidothioate
PubChem CID8776602
Molecular FormulaC13H19ClN2OS
Molecular Weight286.83 g/mol
Exact Mass286.09
IUPAC Name2-(2-chlorophenoxy)ethyl N'-tert-butylcarbamimidothioate
SMILESCC(C)(C)/N=C(\N)SCCOc1ccccc1Cl
InChIInChI=1S/C13H19ClN2OS/c1-13(2,3)16-12(15)18-9-8-17-11-7-5-4-6-10(11)14/h4-7H,8-9H2,1-3H3,(H2,15,16)
InChIKeyIDWCCWPHDZOHLX-UHFFFAOYSA-N
XLogP3.57
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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'}

Analyze 2-(2-chlorophenoxy)ethyl N'-tert-butylcarbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-chlorophenoxy)ethyl N'-methylcarbamimidothioate
CID 8776329
2-(2-chlorophenoxy)ethyl N'-[(2R)-1-methoxypropan-2-yl]carbamimidothioate
CID 8775840
2-(2-chlorophenoxy)ethyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate
CID 8776033
3-tert-butyl-5-[2-(2-chlorophenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 35949895
1-[2-(2-chlorophenoxy)ethylsulfanyl]propan-2-amine
CID 66218937
2-(2-tert-butylsulfanylethoxy)-6-chlorobenzenecarbothioamide
CID 114271305
3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-methylaniline
CID 79140785
2-(2-fluorophenoxy)ethyl N'-(4-chlorophenyl)carbamimidothioate
CID 8775323
bis[2-(2-chlorophenoxy)ethyl] oxalate
CID 68775442
3-(2-chlorophenoxy)propyl acetate
CID 59706608
(2S)-2-amino-3-[2-(2-chlorophenoxy)ethylsulfanyl]propanoic acid
CID 93031277
1-chloro-2-(4-methoxybutoxy)benzene
CID 59339544

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenoxy)ethyl N'-tert-butylcarbamimidothioate?
The IUPAC name of 2-(2-chlorophenoxy)ethyl N'-tert-butylcarbamimidothioate (CID 8776602) is 2-(2-chlorophenoxy)ethyl N'-tert-butylcarbamimidothioate.
What is the SMILES notation for 2-(2-chlorophenoxy)ethyl N'-tert-butylcarbamimidothioate?
The canonical SMILES for 2-(2-chlorophenoxy)ethyl N'-tert-butylcarbamimidothioate is CC(C)(C)/N=C(\N)SCCOc1ccccc1Cl.
What is the InChIKey of 2-(2-chlorophenoxy)ethyl N'-tert-butylcarbamimidothioate?
The InChIKey is IDWCCWPHDZOHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2OS/c1-13(2,3)16-12(15)18-9-8-17-11-7-5-4-6-10(11)14/h4-7H,8-9H2,1-3H3,(H2,15,16).
What are the key properties of 2-(2-chlorophenoxy)ethyl N'-tert-butylcarbamimidothioate?
2-(2-chlorophenoxy)ethyl N'-tert-butylcarbamimidothioate has a molecular weight of 286.83 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenoxy)ethyl N'-tert-butylcarbamimidothioate is sourced from PubChem (CID 8776602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).