4-[(4-methoxyphenyl)methyl-methylamino]butanethioamide

C13H20N2OS — CID 61420617

IUPAC4-[(4-methoxyphenyl)methyl-methylamino]butanethioamide
SMILESCOc1ccc(CN(C)CCCC(N)=S)cc1
InChIInChI=1S/C13H20N2OS/c1-15(9-3-4-13(14)17)10-11-5-7-12(16-2)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H2,14,17)
InChIKeyDMMLYCHWNICKMU-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.19
Rot. Bonds7

About 4-[(4-methoxyphenyl)methyl-methylamino]butanethioamide

4-[(4-methoxyphenyl)methyl-methylamino]butanethioamide (PubChem CID 61420617) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)methyl-methylamino]butanethioamide.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)methyl-methylamino]butanethioamide
PubChem CID61420617
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name4-[(4-methoxyphenyl)methyl-methylamino]butanethioamide
SMILESCOc1ccc(CN(C)CCCC(N)=S)cc1
InChIInChI=1S/C13H20N2OS/c1-15(9-3-4-13(14)17)10-11-5-7-12(16-2)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H2,14,17)
InChIKeyDMMLYCHWNICKMU-UHFFFAOYSA-N
XLogP2.19
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.19
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

N'-hydroxy-4-[(4-methoxyphenyl)methyl-methylamino]butanimidamide
CID 61420527
3-bromo-N-[(4-methoxyphenyl)methyl]-N-methylpropan-1-amine
CID 61417517
N-[(4-methoxyphenyl)methyl]-N-methylpropan-1-amine
CID 122609914
9-[(4-methoxyphenyl)methyl-methylamino]nonane-1-thiol
CID 105344151
2-[1-[[(4-methoxyphenyl)methyl-methylamino]methyl]cyclopropyl]ethanethioamide
CID 65496384
4-[[4-(2-amino-2-oxoethoxy)phenyl]methyl-methylamino]butanoic acid
CID 65068126
2-[2-[(4-methoxyphenyl)methyl-methylamino]ethoxy]ethanol
CID 61417751
4-[[2-methoxyethyl(methyl)amino]methyl]benzenecarbothioamide
CID 61427647
N-cyclopropyl-N'-[(4-methoxyphenyl)methyl]-N'-methylpropane-1,3-diamine
CID 55071227
4-[(4-chlorophenyl)methyl-methylamino]butanamide
CID 14627807
2-[(4-methoxyphenyl)methyl-methylamino]ethanimidamide
CID 61417970
3-[3-(4-methoxyphenyl)propyl-methylamino]propanoic acid
CID 19776427

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)methyl-methylamino]butanethioamide?
The IUPAC name of 4-[(4-methoxyphenyl)methyl-methylamino]butanethioamide (CID 61420617) is 4-[(4-methoxyphenyl)methyl-methylamino]butanethioamide.
What is the SMILES notation for 4-[(4-methoxyphenyl)methyl-methylamino]butanethioamide?
The canonical SMILES for 4-[(4-methoxyphenyl)methyl-methylamino]butanethioamide is COc1ccc(CN(C)CCCC(N)=S)cc1.
What is the InChIKey of 4-[(4-methoxyphenyl)methyl-methylamino]butanethioamide?
The InChIKey is DMMLYCHWNICKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-15(9-3-4-13(14)17)10-11-5-7-12(16-2)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H2,14,17).
What are the key properties of 4-[(4-methoxyphenyl)methyl-methylamino]butanethioamide?
4-[(4-methoxyphenyl)methyl-methylamino]butanethioamide has a molecular weight of 252.38 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyphenyl)methyl-methylamino]butanethioamide is sourced from PubChem (CID 61420617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).