2-methoxy-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]benzenecarbothioamide

C15H18N2OS2 — CID 65339589

IUPAC2-methoxy-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]benzenecarbothioamide
SMILESCOc1ccc(CN(C)Cc2ccsc2)cc1C(N)=S
InChIInChI=1S/C15H18N2OS2/c1-17(9-12-5-6-20-10-12)8-11-3-4-14(18-2)13(7-11)15(16)19/h3-7,10H,8-9H2,1-2H3,(H2,16,19)
InChIKeyUFAQQYPZDHEFGE-UHFFFAOYSA-N
MW306.46 g/mol
LogP3.02
Rot. Bonds6

About 2-methoxy-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]benzenecarbothioamide

2-methoxy-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]benzenecarbothioamide (PubChem CID 65339589) has the molecular formula C15H18N2OS2 and a molecular weight of 306.46 g/mol. Its IUPAC name is 2-methoxy-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-methoxy-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]benzenecarbothioamide
PubChem CID65339589
Molecular FormulaC15H18N2OS2
Molecular Weight306.46 g/mol
Exact Mass306.09
IUPAC Name2-methoxy-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]benzenecarbothioamide
SMILESCOc1ccc(CN(C)Cc2ccsc2)cc1C(N)=S
InChIInChI=1S/C15H18N2OS2/c1-17(9-12-5-6-20-10-12)8-11-3-4-14(18-2)13(7-11)15(16)19/h3-7,10H,8-9H2,1-2H3,(H2,16,19)
InChIKeyUFAQQYPZDHEFGE-UHFFFAOYSA-N
XLogP3.02
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.46
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethoxyphenyl)-N-methyl-N-(thiophen-3-ylmethyl)ethanamine
CID 23935467
4-methoxy-3-[[methyl(thiophen-3-ylmethyl)amino]methyl]aniline
CID 43527900
5-[[cyclopropyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 65339207
2-methoxy-5-[[methyl(3-methylbutan-2-yl)amino]methyl]benzenecarbothioamide
CID 65339734
2-methoxy-5-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide
CID 65339643
5-methyl-2-[methyl(thiophen-3-ylmethyl)amino]benzenecarbothioamide
CID 114017039
2-methoxy-5-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide
CID 65339120
5-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]-2-methoxybenzenecarbothioamide
CID 103189034
4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-2-methoxybenzenecarbothioamide
CID 106788790
1-(3-bromo-4-methoxyphenyl)-2-[methyl(thiophen-3-ylmethyl)amino]ethanone
CID 62051214
3-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-methylpropanethioamide
CID 54991879
3-[[methyl(thiophen-3-ylmethyl)amino]methyl]pyridine-2-carbothioamide
CID 62893438

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]benzenecarbothioamide?
The IUPAC name of 2-methoxy-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]benzenecarbothioamide (CID 65339589) is 2-methoxy-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 2-methoxy-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]benzenecarbothioamide?
The canonical SMILES for 2-methoxy-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]benzenecarbothioamide is COc1ccc(CN(C)Cc2ccsc2)cc1C(N)=S.
What is the InChIKey of 2-methoxy-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]benzenecarbothioamide?
The InChIKey is UFAQQYPZDHEFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS2/c1-17(9-12-5-6-20-10-12)8-11-3-4-14(18-2)13(7-11)15(16)19/h3-7,10H,8-9H2,1-2H3,(H2,16,19).
What are the key properties of 2-methoxy-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]benzenecarbothioamide?
2-methoxy-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]benzenecarbothioamide has a molecular weight of 306.46 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 65339589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).