4-[[2-methoxyethyl(methyl)amino]methyl]benzenecarbothioamide

C12H18N2OS — CID 61427647

IUPAC4-[[2-methoxyethyl(methyl)amino]methyl]benzenecarbothioamide
SMILESCOCCN(C)Cc1ccc(C(N)=S)cc1
InChIInChI=1S/C12H18N2OS/c1-14(7-8-15-2)9-10-3-5-11(6-4-10)12(13)16/h3-6H,7-9H2,1-2H3,(H2,13,16)
InChIKeyHNEQGJWRLOCUAB-UHFFFAOYSA-N
MW238.36 g/mol
LogP1.40
Rot. Bonds6

About 4-[[2-methoxyethyl(methyl)amino]methyl]benzenecarbothioamide

4-[[2-methoxyethyl(methyl)amino]methyl]benzenecarbothioamide (PubChem CID 61427647) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 4-[[2-methoxyethyl(methyl)amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[[2-methoxyethyl(methyl)amino]methyl]benzenecarbothioamide
PubChem CID61427647
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name4-[[2-methoxyethyl(methyl)amino]methyl]benzenecarbothioamide
SMILESCOCCN(C)Cc1ccc(C(N)=S)cc1
InChIInChI=1S/C12H18N2OS/c1-14(7-8-15-2)9-10-3-5-11(6-4-10)12(13)16/h3-6H,7-9H2,1-2H3,(H2,13,16)
InChIKeyHNEQGJWRLOCUAB-UHFFFAOYSA-N
XLogP1.40
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 51.40
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-N-[[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]methyl]-N-methylethanamine
CID 171480765
4-[[methyl(propyl)amino]methyl]benzenecarbothioamide
CID 43271278
2-(4-carbamothioylphenyl)-N-[2-[2-methoxyethyl(methyl)amino]ethyl]acetamide
CID 63611510
4-[2-[2-methoxyethyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 61427149
4-[1-hydroxy-2-[2-methoxyethyl(methyl)amino]ethyl]benzenecarbothioamide
CID 61427205
2-methoxy-N-methyl-N-[(4-methylphenyl)methyl]ethanamine
CID 22951575
ethane;2-methoxy-N-methyl-N-[(4-methylphenyl)methyl]ethanamine
CID 143902975
3-[[2-(3-methoxypropoxy)ethyl-methylamino]methyl]benzenecarbothioamide
CID 103179752
4-(2-methoxyethoxymethyl)benzenecarbothioamide
CID 24697580
4-[[cyclopropylmethyl(methyl)amino]methyl]benzenecarbothioamide
CID 60984483
2-(4-carbamothioylphenyl)-N-(2-methoxyethyl)-N-(2-methylpropyl)acetamide
CID 63589281
2-[2-(4-carbamothioylphenoxy)ethyl-methylamino]acetamide
CID 43373985

Frequently Asked Questions

What is the IUPAC name of 4-[[2-methoxyethyl(methyl)amino]methyl]benzenecarbothioamide?
The IUPAC name of 4-[[2-methoxyethyl(methyl)amino]methyl]benzenecarbothioamide (CID 61427647) is 4-[[2-methoxyethyl(methyl)amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 4-[[2-methoxyethyl(methyl)amino]methyl]benzenecarbothioamide?
The canonical SMILES for 4-[[2-methoxyethyl(methyl)amino]methyl]benzenecarbothioamide is COCCN(C)Cc1ccc(C(N)=S)cc1.
What is the InChIKey of 4-[[2-methoxyethyl(methyl)amino]methyl]benzenecarbothioamide?
The InChIKey is HNEQGJWRLOCUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-14(7-8-15-2)9-10-3-5-11(6-4-10)12(13)16/h3-6H,7-9H2,1-2H3,(H2,13,16).
What are the key properties of 4-[[2-methoxyethyl(methyl)amino]methyl]benzenecarbothioamide?
4-[[2-methoxyethyl(methyl)amino]methyl]benzenecarbothioamide has a molecular weight of 238.36 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methoxyethyl(methyl)amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 61427647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).