4-methoxy-2-(2-methoxy-N-methylanilino)benzenecarbothioamide

C16H18N2O2S — CID 81298185

IUPAC4-methoxy-2-(2-methoxy-N-methylanilino)benzenecarbothioamide
SMILESCOc1ccc(C(N)=S)c(N(C)c2ccccc2OC)c1
InChIInChI=1S/C16H18N2O2S/c1-18(13-6-4-5-7-15(13)20-3)14-10-11(19-2)8-9-12(14)16(17)21/h4-10H,1-3H3,(H2,17,21)
InChIKeyIXGFODHIGPICBX-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.11
Rot. Bonds5

About 4-methoxy-2-(2-methoxy-N-methylanilino)benzenecarbothioamide

4-methoxy-2-(2-methoxy-N-methylanilino)benzenecarbothioamide (PubChem CID 81298185) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 4-methoxy-2-(2-methoxy-N-methylanilino)benzenecarbothioamide.

Molecular Properties

Compound Name4-methoxy-2-(2-methoxy-N-methylanilino)benzenecarbothioamide
PubChem CID81298185
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name4-methoxy-2-(2-methoxy-N-methylanilino)benzenecarbothioamide
SMILESCOc1ccc(C(N)=S)c(N(C)c2ccccc2OC)c1
InChIInChI=1S/C16H18N2O2S/c1-18(13-6-4-5-7-15(13)20-3)14-10-11(19-2)8-9-12(14)16(17)21/h4-10H,1-3H3,(H2,17,21)
InChIKeyIXGFODHIGPICBX-UHFFFAOYSA-N
XLogP3.11
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.11
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

5-bromo-2-(2-methoxy-N-methylanilino)benzenecarbothioamide
CID 114891662
2-[benzyl(methyl)amino]-4-methoxybenzenecarbothioamide
CID 81306308
2-[2-hydroxyethyl(methyl)amino]-4-methoxybenzenecarbothioamide
CID 81306245
4-methoxy-2-(2-methylphenoxy)benzenecarbothioamide
CID 81303184
2-[(3-chlorophenyl)methyl-methylamino]-4-methoxybenzenecarbothioamide
CID 81297786
2-[cyclopentylmethyl(methyl)amino]-4-methoxybenzenecarbothioamide
CID 81306773
2-(2,2-dimethylhydrazinyl)-4-methoxybenzenecarbothioamide
CID 83016164
2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-methoxybenzenecarbothioamide
CID 105418138
dimethyl 2,5-bis(2,5-dimethoxy-N-methylanilino)benzene-1,4-dicarboxylate
CID 21058626
2-[ethyl(2,2,2-trifluoroethyl)amino]-4-methoxybenzenecarbothioamide
CID 81306601
2-(2-carbamothioyl-5-methoxy-N-propylanilino)-N,N-dimethylacetamide
CID 81298153
2-(2-carbamothioyl-5-methoxy-N-methylanilino)-N-propan-2-ylacetamide
CID 81305666

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(2-methoxy-N-methylanilino)benzenecarbothioamide?
The IUPAC name of 4-methoxy-2-(2-methoxy-N-methylanilino)benzenecarbothioamide (CID 81298185) is 4-methoxy-2-(2-methoxy-N-methylanilino)benzenecarbothioamide.
What is the SMILES notation for 4-methoxy-2-(2-methoxy-N-methylanilino)benzenecarbothioamide?
The canonical SMILES for 4-methoxy-2-(2-methoxy-N-methylanilino)benzenecarbothioamide is COc1ccc(C(N)=S)c(N(C)c2ccccc2OC)c1.
What is the InChIKey of 4-methoxy-2-(2-methoxy-N-methylanilino)benzenecarbothioamide?
The InChIKey is IXGFODHIGPICBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-18(13-6-4-5-7-15(13)20-3)14-10-11(19-2)8-9-12(14)16(17)21/h4-10H,1-3H3,(H2,17,21).
What are the key properties of 4-methoxy-2-(2-methoxy-N-methylanilino)benzenecarbothioamide?
4-methoxy-2-(2-methoxy-N-methylanilino)benzenecarbothioamide has a molecular weight of 302.40 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(2-methoxy-N-methylanilino)benzenecarbothioamide is sourced from PubChem (CID 81298185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).