4-[(2-methoxyphenyl)methyl-methylamino]benzenecarbothioamide

C16H18N2OS — CID 61418085

IUPAC4-[(2-methoxyphenyl)methyl-methylamino]benzenecarbothioamide
SMILESCOc1ccccc1CN(C)c1ccc(C(N)=S)cc1
InChIInChI=1S/C16H18N2OS/c1-18(11-13-5-3-4-6-15(13)19-2)14-9-7-12(8-10-14)16(17)20/h3-10H,11H2,1-2H3,(H2,17,20)
InChIKeyBZDRPZXHMJPQQY-UHFFFAOYSA-N
MW286.40 g/mol
LogP2.97
Rot. Bonds5

About 4-[(2-methoxyphenyl)methyl-methylamino]benzenecarbothioamide

4-[(2-methoxyphenyl)methyl-methylamino]benzenecarbothioamide (PubChem CID 61418085) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is 4-[(2-methoxyphenyl)methyl-methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name4-[(2-methoxyphenyl)methyl-methylamino]benzenecarbothioamide
PubChem CID61418085
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name4-[(2-methoxyphenyl)methyl-methylamino]benzenecarbothioamide
SMILESCOc1ccccc1CN(C)c1ccc(C(N)=S)cc1
InChIInChI=1S/C16H18N2OS/c1-18(11-13-5-3-4-6-15(13)19-2)14-9-7-12(8-10-14)16(17)20/h3-10H,11H2,1-2H3,(H2,17,20)
InChIKeyBZDRPZXHMJPQQY-UHFFFAOYSA-N
XLogP2.97
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 52.97
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

3-[(2-methoxyphenyl)methyl-methylamino]pyrazine-2-carbothioamide
CID 62684959
4-[(3-bromo-4-methoxyphenyl)methyl-methylamino]benzenecarbothioamide
CID 62970187
2-[(2-methoxyphenyl)methyl-methylamino]pyrimidine-4-carbothioamide
CID 107546787
N'-hydroxy-3-[(2-methoxyphenyl)methyl-methylamino]benzenecarboximidamide
CID 76979496
4-[2-(2-methoxyphenyl)ethylamino]benzenecarbothioamide
CID 106261364
5-chloro-2-[(2-methoxyphenyl)methyl-methylamino]benzenecarbothioamide
CID 62493688
2-amino-5-[(2-methoxyphenyl)methyl-methylamino]benzonitrile
CID 115499202
3-chloro-4-[(4-methoxy-N-methylanilino)methyl]benzenecarbothioamide
CID 102666205
4-methoxy-3-[(N-methylanilino)methyl]benzoic acid
CID 62016912
4-(aminomethyl)-3-fluoro-N-[(2-methoxyphenyl)methyl]-N-methylaniline
CID 115366747
1-[2-amino-5-[(2-methoxyphenyl)methyl-methylamino]phenyl]ethanone
CID 104612473
4-[(2,4-dichlorophenyl)methyl-methylamino]benzenecarbothioamide
CID 62970876

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methoxyphenyl)methyl-methylamino]benzenecarbothioamide?
The IUPAC name of 4-[(2-methoxyphenyl)methyl-methylamino]benzenecarbothioamide (CID 61418085) is 4-[(2-methoxyphenyl)methyl-methylamino]benzenecarbothioamide.
What is the SMILES notation for 4-[(2-methoxyphenyl)methyl-methylamino]benzenecarbothioamide?
The canonical SMILES for 4-[(2-methoxyphenyl)methyl-methylamino]benzenecarbothioamide is COc1ccccc1CN(C)c1ccc(C(N)=S)cc1.
What is the InChIKey of 4-[(2-methoxyphenyl)methyl-methylamino]benzenecarbothioamide?
The InChIKey is BZDRPZXHMJPQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-18(11-13-5-3-4-6-15(13)19-2)14-9-7-12(8-10-14)16(17)20/h3-10H,11H2,1-2H3,(H2,17,20).
What are the key properties of 4-[(2-methoxyphenyl)methyl-methylamino]benzenecarbothioamide?
4-[(2-methoxyphenyl)methyl-methylamino]benzenecarbothioamide has a molecular weight of 286.40 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methoxyphenyl)methyl-methylamino]benzenecarbothioamide is sourced from PubChem (CID 61418085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).