2-(2,3-dimethoxypropylamino)-5-methylbenzenecarbothioamide

C13H20N2O2S — CID 114100257

IUPAC2-(2,3-dimethoxypropylamino)-5-methylbenzenecarbothioamide
SMILESCOCC(CNc1ccc(C)cc1C(N)=S)OC
InChIInChI=1S/C13H20N2O2S/c1-9-4-5-12(11(6-9)13(14)18)15-7-10(17-3)8-16-2/h4-6,10,15H,7-8H2,1-3H3,(H2,14,18)
InChIKeyWDOHTSLLOOLUAT-UHFFFAOYSA-N
MW268.38 g/mol
LogP1.70
Rot. Bonds7

About 2-(2,3-dimethoxypropylamino)-5-methylbenzenecarbothioamide

2-(2,3-dimethoxypropylamino)-5-methylbenzenecarbothioamide (PubChem CID 114100257) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 2-(2,3-dimethoxypropylamino)-5-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-(2,3-dimethoxypropylamino)-5-methylbenzenecarbothioamide
PubChem CID114100257
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name2-(2,3-dimethoxypropylamino)-5-methylbenzenecarbothioamide
SMILESCOCC(CNc1ccc(C)cc1C(N)=S)OC
InChIInChI=1S/C13H20N2O2S/c1-9-4-5-12(11(6-9)13(14)18)15-7-10(17-3)8-16-2/h4-6,10,15H,7-8H2,1-3H3,(H2,14,18)
InChIKeyWDOHTSLLOOLUAT-UHFFFAOYSA-N
XLogP1.70
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxypropylamino)-5-methylbenzenecarbothioamide
CID 107929339
4-(2,3-dimethoxypropylamino)-3-fluorobenzenecarbothioamide
CID 114100253
5-methyl-2-[(2-methyl-3-methylsulfanylpropyl)amino]benzenecarbothioamide
CID 107929014
2-(ethylamino)-5-methylbenzenecarbothioamide
CID 107928326
2-bromo-4-(2,3-dimethoxypropylamino)benzenecarbothioamide
CID 114100259
2-(2,2-dimethylpropylamino)-5-methylbenzenecarbothioamide
CID 107928610
5-bromo-2-(2-methoxypropylamino)benzenecarbothioamide
CID 102698271
2-(2-carbamothioyl-4-methylanilino)-N-(2-methoxyethyl)propanamide
CID 107929244
2-[(3-methoxyphenyl)methylamino]-5-methylbenzenecarbothioamide
CID 107928607
5-methyl-2-[(2-methyl-2-methylsulfanylpropyl)amino]benzenecarbothioamide
CID 107929285
4-(2,3-dimethoxypropylamino)-3-methylbenzoic acid
CID 114100439
2-[(4-ethylcyclohexyl)methylamino]-5-methylbenzenecarbothioamide
CID 107928838

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethoxypropylamino)-5-methylbenzenecarbothioamide?
The IUPAC name of 2-(2,3-dimethoxypropylamino)-5-methylbenzenecarbothioamide (CID 114100257) is 2-(2,3-dimethoxypropylamino)-5-methylbenzenecarbothioamide.
What is the SMILES notation for 2-(2,3-dimethoxypropylamino)-5-methylbenzenecarbothioamide?
The canonical SMILES for 2-(2,3-dimethoxypropylamino)-5-methylbenzenecarbothioamide is COCC(CNc1ccc(C)cc1C(N)=S)OC.
What is the InChIKey of 2-(2,3-dimethoxypropylamino)-5-methylbenzenecarbothioamide?
The InChIKey is WDOHTSLLOOLUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-9-4-5-12(11(6-9)13(14)18)15-7-10(17-3)8-16-2/h4-6,10,15H,7-8H2,1-3H3,(H2,14,18).
What are the key properties of 2-(2,3-dimethoxypropylamino)-5-methylbenzenecarbothioamide?
2-(2,3-dimethoxypropylamino)-5-methylbenzenecarbothioamide has a molecular weight of 268.38 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethoxypropylamino)-5-methylbenzenecarbothioamide is sourced from PubChem (CID 114100257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).