2-chloro-6-[2-methoxyethyl(1-methoxypropan-2-yl)amino]benzenecarbothioamide

C14H21ClN2O2S — CID 62496690

IUPAC2-chloro-6-[2-methoxyethyl(1-methoxypropan-2-yl)amino]benzenecarbothioamide
SMILESCOCCN(c1cccc(Cl)c1C(N)=S)C(C)COC
InChIInChI=1S/C14H21ClN2O2S/c1-10(9-19-3)17(7-8-18-2)12-6-4-5-11(15)13(12)14(16)20/h4-6,10H,7-9H2,1-3H3,(H2,16,20)
InChIKeyCJOQHCWBOWVCLH-UHFFFAOYSA-N
MW316.85 g/mol
LogP2.46
Rot. Bonds8

About 2-chloro-6-[2-methoxyethyl(1-methoxypropan-2-yl)amino]benzenecarbothioamide

2-chloro-6-[2-methoxyethyl(1-methoxypropan-2-yl)amino]benzenecarbothioamide (PubChem CID 62496690) has the molecular formula C14H21ClN2O2S and a molecular weight of 316.85 g/mol. Its IUPAC name is 2-chloro-6-[2-methoxyethyl(1-methoxypropan-2-yl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-6-[2-methoxyethyl(1-methoxypropan-2-yl)amino]benzenecarbothioamide
PubChem CID62496690
Molecular FormulaC14H21ClN2O2S
Molecular Weight316.85 g/mol
Exact Mass316.10
IUPAC Name2-chloro-6-[2-methoxyethyl(1-methoxypropan-2-yl)amino]benzenecarbothioamide
SMILESCOCCN(c1cccc(Cl)c1C(N)=S)C(C)COC
InChIInChI=1S/C14H21ClN2O2S/c1-10(9-19-3)17(7-8-18-2)12-6-4-5-11(15)13(12)14(16)20/h4-6,10H,7-9H2,1-3H3,(H2,16,20)
InChIKeyCJOQHCWBOWVCLH-UHFFFAOYSA-N
XLogP2.46
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.85
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[bis(2-methoxyethyl)amino]-6-chlorobenzenecarbothioamide
CID 62496660
2-[2-methoxyethyl(1-methoxypropan-2-yl)amino]benzenecarbothioamide
CID 55005297
2-chloro-6-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarbothioamide
CID 62497693
2-chloro-6-[1-cyclopropylethyl(2-methoxyethyl)amino]-N'-hydroxybenzenecarboximidamide
CID 76944970
2-chloro-6-[methyl(3-methylbutyl)amino]benzenecarbothioamide
CID 62495818
2-[butyl(methyl)amino]-6-chlorobenzenecarbothioamide
CID 62500759
2-[(1S)-1-aminoethyl]-3-fluoro-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline
CID 78935533
2-amino-6-chloro-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)benzamide
CID 63659332
2-chloro-6-[methyl(3-methylbutan-2-yl)amino]benzenecarbothioamide
CID 62503125
2-(1-aminopropyl)-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline
CID 115995066
2-[butyl(ethyl)amino]-6-chlorobenzenecarbothioamide
CID 62500932
1-[2-[2-methoxyethyl(1-methoxypropan-2-yl)amino]phenyl]propan-1-one
CID 115994582

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[2-methoxyethyl(1-methoxypropan-2-yl)amino]benzenecarbothioamide?
The IUPAC name of 2-chloro-6-[2-methoxyethyl(1-methoxypropan-2-yl)amino]benzenecarbothioamide (CID 62496690) is 2-chloro-6-[2-methoxyethyl(1-methoxypropan-2-yl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-chloro-6-[2-methoxyethyl(1-methoxypropan-2-yl)amino]benzenecarbothioamide?
The canonical SMILES for 2-chloro-6-[2-methoxyethyl(1-methoxypropan-2-yl)amino]benzenecarbothioamide is COCCN(c1cccc(Cl)c1C(N)=S)C(C)COC.
What is the InChIKey of 2-chloro-6-[2-methoxyethyl(1-methoxypropan-2-yl)amino]benzenecarbothioamide?
The InChIKey is CJOQHCWBOWVCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2S/c1-10(9-19-3)17(7-8-18-2)12-6-4-5-11(15)13(12)14(16)20/h4-6,10H,7-9H2,1-3H3,(H2,16,20).
What are the key properties of 2-chloro-6-[2-methoxyethyl(1-methoxypropan-2-yl)amino]benzenecarbothioamide?
2-chloro-6-[2-methoxyethyl(1-methoxypropan-2-yl)amino]benzenecarbothioamide has a molecular weight of 316.85 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[2-methoxyethyl(1-methoxypropan-2-yl)amino]benzenecarbothioamide is sourced from PubChem (CID 62496690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).