3-[(2-methoxy-5-methylphenyl)methyl-methylamino]-2-methylpropanethioamide

C14H22N2OS — CID 62161799

IUPAC3-[(2-methoxy-5-methylphenyl)methyl-methylamino]-2-methylpropanethioamide
SMILESCOc1ccc(C)cc1CN(C)CC(C)C(N)=S
InChIInChI=1S/C14H22N2OS/c1-10-5-6-13(17-4)12(7-10)9-16(3)8-11(2)14(15)18/h5-7,11H,8-9H2,1-4H3,(H2,15,18)
InChIKeyGSSHUFHJWKACRB-UHFFFAOYSA-N
MW266.41 g/mol
LogP2.36
Rot. Bonds6

About 3-[(2-methoxy-5-methylphenyl)methyl-methylamino]-2-methylpropanethioamide

3-[(2-methoxy-5-methylphenyl)methyl-methylamino]-2-methylpropanethioamide (PubChem CID 62161799) has the molecular formula C14H22N2OS and a molecular weight of 266.41 g/mol. Its IUPAC name is 3-[(2-methoxy-5-methylphenyl)methyl-methylamino]-2-methylpropanethioamide.

Molecular Properties

Compound Name3-[(2-methoxy-5-methylphenyl)methyl-methylamino]-2-methylpropanethioamide
PubChem CID62161799
Molecular FormulaC14H22N2OS
Molecular Weight266.41 g/mol
Exact Mass266.15
IUPAC Name3-[(2-methoxy-5-methylphenyl)methyl-methylamino]-2-methylpropanethioamide
SMILESCOc1ccc(C)cc1CN(C)CC(C)C(N)=S
InChIInChI=1S/C14H22N2OS/c1-10-5-6-13(17-4)12(7-10)9-16(3)8-11(2)14(15)18/h5-7,11H,8-9H2,1-4H3,(H2,15,18)
InChIKeyGSSHUFHJWKACRB-UHFFFAOYSA-N
XLogP2.36
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(2-methoxy-5-methylphenyl)methyl-methylamino]-2-methylpropanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-methylpropanethioamide
CID 54991879
4-amino-1-[(2-methoxy-5-methylphenyl)methyl-methylamino]butan-2-ol
CID 117039190
2-methyl-3-[methyl-[(4-methylphenyl)methyl]amino]propanethioamide
CID 43175002
1-[(2-methoxy-5-methylphenyl)methyl-methylamino]-2-methylpropan-2-ol
CID 78927372
3-(2-ethoxy-5-methylphenyl)-2-methylpropanethioamide
CID 83933660
N-[(2-methoxy-5-methylphenyl)methyl]-N,2-dimethylpropanamide
CID 60666350
2-bromo-N-[(2-methoxy-5-methylphenyl)methyl]-N-methylpropanamide
CID 107903015
3-[(2,5-dimethylphenyl)methyl-ethylamino]-2-methylpropanethioamide
CID 54987523
N'-hydroxy-3-[(2-methoxy-5-methylphenyl)methyl-methylamino]butanimidamide
CID 76987510
2-[2-[[(3-amino-2-methyl-3-sulfanylidenepropyl)-methylamino]methyl]phenyl]acetic acid
CID 115462363
1-N-[(2-methoxy-5-methylphenyl)methyl]-1-N,3-dimethylbutane-1,3-diamine
CID 115200689
3-[(4-bromo-2-chlorophenyl)methyl-methylamino]-2-methylpropanethioamide
CID 113470998

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxy-5-methylphenyl)methyl-methylamino]-2-methylpropanethioamide?
The IUPAC name of 3-[(2-methoxy-5-methylphenyl)methyl-methylamino]-2-methylpropanethioamide (CID 62161799) is 3-[(2-methoxy-5-methylphenyl)methyl-methylamino]-2-methylpropanethioamide.
What is the SMILES notation for 3-[(2-methoxy-5-methylphenyl)methyl-methylamino]-2-methylpropanethioamide?
The canonical SMILES for 3-[(2-methoxy-5-methylphenyl)methyl-methylamino]-2-methylpropanethioamide is COc1ccc(C)cc1CN(C)CC(C)C(N)=S.
What is the InChIKey of 3-[(2-methoxy-5-methylphenyl)methyl-methylamino]-2-methylpropanethioamide?
The InChIKey is GSSHUFHJWKACRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2OS/c1-10-5-6-13(17-4)12(7-10)9-16(3)8-11(2)14(15)18/h5-7,11H,8-9H2,1-4H3,(H2,15,18).
What are the key properties of 3-[(2-methoxy-5-methylphenyl)methyl-methylamino]-2-methylpropanethioamide?
3-[(2-methoxy-5-methylphenyl)methyl-methylamino]-2-methylpropanethioamide has a molecular weight of 266.41 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxy-5-methylphenyl)methyl-methylamino]-2-methylpropanethioamide is sourced from PubChem (CID 62161799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).