4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-2-methoxybenzenecarbothioamide

C15H17ClN2OS2 — CID 106788790

IUPAC4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-2-methoxybenzenecarbothioamide
SMILESCOc1cc(CN(C)Cc2ccc(Cl)s2)ccc1C(N)=S
InChIInChI=1S/C15H17ClN2OS2/c1-18(9-11-4-6-14(16)21-11)8-10-3-5-12(15(17)20)13(7-10)19-2/h3-7H,8-9H2,1-2H3,(H2,17,20)
InChIKeyUMRWMYZUSLWKSM-UHFFFAOYSA-N
MW340.90 g/mol
LogP3.68
Rot. Bonds6

About 4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-2-methoxybenzenecarbothioamide

4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-2-methoxybenzenecarbothioamide (PubChem CID 106788790) has the molecular formula C15H17ClN2OS2 and a molecular weight of 340.90 g/mol. Its IUPAC name is 4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-2-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-2-methoxybenzenecarbothioamide
PubChem CID106788790
Molecular FormulaC15H17ClN2OS2
Molecular Weight340.90 g/mol
Exact Mass340.05
IUPAC Name4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-2-methoxybenzenecarbothioamide
SMILESCOc1cc(CN(C)Cc2ccc(Cl)s2)ccc1C(N)=S
InChIInChI=1S/C15H17ClN2OS2/c1-18(9-11-4-6-14(16)21-11)8-10-3-5-12(15(17)20)13(7-10)19-2/h3-7H,8-9H2,1-2H3,(H2,17,20)
InChIKeyUMRWMYZUSLWKSM-UHFFFAOYSA-N
XLogP3.68
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.90
LogP ≤ 53.68
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-amino-4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]phenol
CID 61438284
2-methoxy-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]benzenecarbothioamide
CID 65339589
4-[[cyclopentyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 106788720
4-[[bis(2-methoxyethyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 106788772
2-bromo-5-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]aniline
CID 113335086
4-[[cyclohexyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 106788695
4-[[2-(dimethylamino)ethyl-propylamino]methyl]-2-methoxybenzenecarbothioamide
CID 106788847
4-[(5-chlorothiophen-2-yl)methyl-methylamino]-2,3-difluorobenzenecarbothioamide
CID 107934643
4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 106789762
4-[(N-ethylanilino)methyl]-2-methoxybenzenecarbothioamide
CID 106788702
2-[(4-carbamothioyl-3-methoxyphenyl)methyl-ethylamino]-N,N-dimethylacetamide
CID 106788800
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-1-(4-trimethylsilylphenyl)methanamine
CID 103438323

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-2-methoxybenzenecarbothioamide?
The IUPAC name of 4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-2-methoxybenzenecarbothioamide (CID 106788790) is 4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-2-methoxybenzenecarbothioamide.
What is the SMILES notation for 4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-2-methoxybenzenecarbothioamide?
The canonical SMILES for 4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-2-methoxybenzenecarbothioamide is COc1cc(CN(C)Cc2ccc(Cl)s2)ccc1C(N)=S.
What is the InChIKey of 4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-2-methoxybenzenecarbothioamide?
The InChIKey is UMRWMYZUSLWKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2OS2/c1-18(9-11-4-6-14(16)21-11)8-10-3-5-12(15(17)20)13(7-10)19-2/h3-7H,8-9H2,1-2H3,(H2,17,20).
What are the key properties of 4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-2-methoxybenzenecarbothioamide?
4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-2-methoxybenzenecarbothioamide has a molecular weight of 340.90 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-2-methoxybenzenecarbothioamide is sourced from PubChem (CID 106788790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).