5-[[cyclopropyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide

C13H18N2OS — CID 65339207

IUPAC5-[[cyclopropyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide
SMILESCOc1ccc(CN(C)C2CC2)cc1C(N)=S
InChIInChI=1S/C13H18N2OS/c1-15(10-4-5-10)8-9-3-6-12(16-2)11(7-9)13(14)17/h3,6-7,10H,4-5,8H2,1-2H3,(H2,14,17)
InChIKeyFBDCYNXXVFOJQV-UHFFFAOYSA-N
MW250.37 g/mol
LogP1.92
Rot. Bonds5

About 5-[[cyclopropyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide

5-[[cyclopropyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide (PubChem CID 65339207) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 5-[[cyclopropyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name5-[[cyclopropyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide
PubChem CID65339207
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name5-[[cyclopropyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide
SMILESCOc1ccc(CN(C)C2CC2)cc1C(N)=S
InChIInChI=1S/C13H18N2OS/c1-15(10-4-5-10)8-9-3-6-12(16-2)11(7-9)13(14)17/h3,6-7,10H,4-5,8H2,1-2H3,(H2,14,17)
InChIKeyFBDCYNXXVFOJQV-UHFFFAOYSA-N
XLogP1.92
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[cyclopentyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 106788720
4-[[cyclohexyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 106788695
5-[[cyclopentyl(ethyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 65339590
5-[[cyclohexyl(methyl)amino]methyl]-2-methoxybenzenecarboximidamide
CID 65338837
5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-methoxybenzenecarbothioamide
CID 65339067
5-[[cyclobutyl(methyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107879514
4-[(3-bromo-4-methoxyphenyl)methyl-methylamino]cyclohexan-1-ol
CID 115149526
2-methoxy-5-[[methyl(3-methylbutan-2-yl)amino]methyl]benzenecarbothioamide
CID 65339734
2-methoxy-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]benzenecarbothioamide
CID 65339589
4-[[cyclopropyl(propyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 106788723
5-(cyclohexyloxymethyl)-2-methoxybenzenecarbothioamide
CID 65344143
4-[[cyclobutyl(methyl)amino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 106790084

Frequently Asked Questions

What is the IUPAC name of 5-[[cyclopropyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide?
The IUPAC name of 5-[[cyclopropyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide (CID 65339207) is 5-[[cyclopropyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide.
What is the SMILES notation for 5-[[cyclopropyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide?
The canonical SMILES for 5-[[cyclopropyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide is COc1ccc(CN(C)C2CC2)cc1C(N)=S.
What is the InChIKey of 5-[[cyclopropyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide?
The InChIKey is FBDCYNXXVFOJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-15(10-4-5-10)8-9-3-6-12(16-2)11(7-9)13(14)17/h3,6-7,10H,4-5,8H2,1-2H3,(H2,14,17).
What are the key properties of 5-[[cyclopropyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide?
5-[[cyclopropyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide has a molecular weight of 250.37 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[cyclopropyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide is sourced from PubChem (CID 65339207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).