2-(2-methoxypropylamino)-5-methylbenzenecarbothioamide

C12H18N2OS — CID 107929339

IUPAC2-(2-methoxypropylamino)-5-methylbenzenecarbothioamide
SMILESCOC(C)CNc1ccc(C)cc1C(N)=S
InChIInChI=1S/C12H18N2OS/c1-8-4-5-11(10(6-8)12(13)16)14-7-9(2)15-3/h4-6,9,14H,7H2,1-3H3,(H2,13,16)
InChIKeyMTQCXVJBJDYHFX-UHFFFAOYSA-N
MW238.36 g/mol
LogP2.08
Rot. Bonds5

About 2-(2-methoxypropylamino)-5-methylbenzenecarbothioamide

2-(2-methoxypropylamino)-5-methylbenzenecarbothioamide (PubChem CID 107929339) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 2-(2-methoxypropylamino)-5-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-(2-methoxypropylamino)-5-methylbenzenecarbothioamide
PubChem CID107929339
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name2-(2-methoxypropylamino)-5-methylbenzenecarbothioamide
SMILESCOC(C)CNc1ccc(C)cc1C(N)=S
InChIInChI=1S/C12H18N2OS/c1-8-4-5-11(10(6-8)12(13)16)14-7-9(2)15-3/h4-6,9,14H,7H2,1-3H3,(H2,13,16)
InChIKeyMTQCXVJBJDYHFX-UHFFFAOYSA-N
XLogP2.08
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(2-methoxypropylamino)benzenecarbothioamide
CID 102698271
2-(2,3-dimethoxypropylamino)-5-methylbenzenecarbothioamide
CID 114100257
5-methyl-2-[(2-methyl-3-methylsulfanylpropyl)amino]benzenecarbothioamide
CID 107929014
1-N-(2-methoxypropyl)-4-methylbenzene-1,2-diamine
CID 102694434
2-(ethylamino)-5-methylbenzenecarbothioamide
CID 107928326
2-(2,2-dimethylpropylamino)-5-methylbenzenecarbothioamide
CID 107928610
2-[(3-methoxyphenyl)methylamino]-5-methylbenzenecarbothioamide
CID 107928607
5-methyl-2-(5-methylhexan-2-ylamino)benzenecarbothioamide
CID 107929010
5-methyl-2-[(2-methyl-2-methylsulfanylpropyl)amino]benzenecarbothioamide
CID 107929285
2-[(4-ethylcyclohexyl)methylamino]-5-methylbenzenecarbothioamide
CID 107928838
5-methyl-2-[(1-methylcyclobutyl)methylamino]benzenecarbothioamide
CID 114108061
1-(2,4-dimethylphenyl)-3-(2-methoxypropyl)thiourea
CID 102700047

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxypropylamino)-5-methylbenzenecarbothioamide?
The IUPAC name of 2-(2-methoxypropylamino)-5-methylbenzenecarbothioamide (CID 107929339) is 2-(2-methoxypropylamino)-5-methylbenzenecarbothioamide.
What is the SMILES notation for 2-(2-methoxypropylamino)-5-methylbenzenecarbothioamide?
The canonical SMILES for 2-(2-methoxypropylamino)-5-methylbenzenecarbothioamide is COC(C)CNc1ccc(C)cc1C(N)=S.
What is the InChIKey of 2-(2-methoxypropylamino)-5-methylbenzenecarbothioamide?
The InChIKey is MTQCXVJBJDYHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-8-4-5-11(10(6-8)12(13)16)14-7-9(2)15-3/h4-6,9,14H,7H2,1-3H3,(H2,13,16).
What are the key properties of 2-(2-methoxypropylamino)-5-methylbenzenecarbothioamide?
2-(2-methoxypropylamino)-5-methylbenzenecarbothioamide has a molecular weight of 238.36 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxypropylamino)-5-methylbenzenecarbothioamide is sourced from PubChem (CID 107929339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).