2-methoxy-5-[[methyl(3-methylbutan-2-yl)amino]methyl]benzenecarbothioamide

C15H24N2OS — CID 65339734

IUPAC2-methoxy-5-[[methyl(3-methylbutan-2-yl)amino]methyl]benzenecarbothioamide
SMILESCOc1ccc(CN(C)C(C)C(C)C)cc1C(N)=S
InChIInChI=1S/C15H24N2OS/c1-10(2)11(3)17(4)9-12-6-7-14(18-5)13(8-12)15(16)19/h6-8,10-11H,9H2,1-5H3,(H2,16,19)
InChIKeyYVVAZQDZOHPEKS-UHFFFAOYSA-N
MW280.44 g/mol
LogP2.81
Rot. Bonds6

About 2-methoxy-5-[[methyl(3-methylbutan-2-yl)amino]methyl]benzenecarbothioamide

2-methoxy-5-[[methyl(3-methylbutan-2-yl)amino]methyl]benzenecarbothioamide (PubChem CID 65339734) has the molecular formula C15H24N2OS and a molecular weight of 280.44 g/mol. Its IUPAC name is 2-methoxy-5-[[methyl(3-methylbutan-2-yl)amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-methoxy-5-[[methyl(3-methylbutan-2-yl)amino]methyl]benzenecarbothioamide
PubChem CID65339734
Molecular FormulaC15H24N2OS
Molecular Weight280.44 g/mol
Exact Mass280.16
IUPAC Name2-methoxy-5-[[methyl(3-methylbutan-2-yl)amino]methyl]benzenecarbothioamide
SMILESCOc1ccc(CN(C)C(C)C(C)C)cc1C(N)=S
InChIInChI=1S/C15H24N2OS/c1-10(2)11(3)17(4)9-12-6-7-14(18-5)13(8-12)15(16)19/h6-8,10-11H,9H2,1-5H3,(H2,16,19)
InChIKeyYVVAZQDZOHPEKS-UHFFFAOYSA-N
XLogP2.81
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.44
LogP ≤ 52.81
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

2-methoxy-5-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide
CID 65339643
5-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]-2-methoxybenzenecarbothioamide
CID 103189034
5-[[cyclopropyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 65339207
2-methoxy-5-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide
CID 65339120
2-methoxy-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]benzenecarbothioamide
CID 65339589
5-[[2-ethoxyethyl(ethyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 65343894
5-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-2-methoxybenzoic acid
CID 65339601
3-[(3,4-dimethoxyphenyl)methyl-methylamino]-N'-hydroxybutanimidamide
CID 76987745
5-[[cyclopentyl(ethyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 65339590
3-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-methylpropanethioamide
CID 54991879
2-methoxy-5-[[methyl(pentan-3-yl)amino]methyl]benzoic acid
CID 65339124
5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-methoxybenzenecarbothioamide
CID 65339067

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[[methyl(3-methylbutan-2-yl)amino]methyl]benzenecarbothioamide?
The IUPAC name of 2-methoxy-5-[[methyl(3-methylbutan-2-yl)amino]methyl]benzenecarbothioamide (CID 65339734) is 2-methoxy-5-[[methyl(3-methylbutan-2-yl)amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 2-methoxy-5-[[methyl(3-methylbutan-2-yl)amino]methyl]benzenecarbothioamide?
The canonical SMILES for 2-methoxy-5-[[methyl(3-methylbutan-2-yl)amino]methyl]benzenecarbothioamide is COc1ccc(CN(C)C(C)C(C)C)cc1C(N)=S.
What is the InChIKey of 2-methoxy-5-[[methyl(3-methylbutan-2-yl)amino]methyl]benzenecarbothioamide?
The InChIKey is YVVAZQDZOHPEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2OS/c1-10(2)11(3)17(4)9-12-6-7-14(18-5)13(8-12)15(16)19/h6-8,10-11H,9H2,1-5H3,(H2,16,19).
What are the key properties of 2-methoxy-5-[[methyl(3-methylbutan-2-yl)amino]methyl]benzenecarbothioamide?
2-methoxy-5-[[methyl(3-methylbutan-2-yl)amino]methyl]benzenecarbothioamide has a molecular weight of 280.44 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[[methyl(3-methylbutan-2-yl)amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 65339734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).