6-[(2,4-dimethoxyphenyl)methylamino]pyridine-2-carbothioamide

C15H17N3O2S — CID 64596075

IUPAC6-[(2,4-dimethoxyphenyl)methylamino]pyridine-2-carbothioamide
SMILESCOc1ccc(CNc2cccc(C(N)=S)n2)c(OC)c1
InChIInChI=1S/C15H17N3O2S/c1-19-11-7-6-10(13(8-11)20-2)9-17-14-5-3-4-12(18-14)15(16)21/h3-8H,9H2,1-2H3,(H2,16,21)(H,17,18)
InChIKeyGZWNCLIAYOUZHW-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.35
Rot. Bonds6

About 6-[(2,4-dimethoxyphenyl)methylamino]pyridine-2-carbothioamide

6-[(2,4-dimethoxyphenyl)methylamino]pyridine-2-carbothioamide (PubChem CID 64596075) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 6-[(2,4-dimethoxyphenyl)methylamino]pyridine-2-carbothioamide.

Molecular Properties

Compound Name6-[(2,4-dimethoxyphenyl)methylamino]pyridine-2-carbothioamide
PubChem CID64596075
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name6-[(2,4-dimethoxyphenyl)methylamino]pyridine-2-carbothioamide
SMILESCOc1ccc(CNc2cccc(C(N)=S)n2)c(OC)c1
InChIInChI=1S/C15H17N3O2S/c1-19-11-7-6-10(13(8-11)20-2)9-17-14-5-3-4-12(18-14)15(16)21/h3-8H,9H2,1-2H3,(H2,16,21)(H,17,18)
InChIKeyGZWNCLIAYOUZHW-UHFFFAOYSA-N
XLogP2.35
TPSA69.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-tert-butyl-N-[(2,4-dimethoxyphenyl)methyl]pyrazin-2-amine
CID 118510223
N-[(2,4-dimethoxyphenyl)methyl]-4-methoxyaniline
CID 11587152
N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxyaniline
CID 39427088
3-[(2,4-dimethoxyphenyl)methylamino]benzamide
CID 28650467
4-N-[(2,4-dimethoxyphenyl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine
CID 80815552
6-[(3-methyl-4-pyridinyl)methylamino]pyridine-2-carbothioamide
CID 114700514
4-N-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluoroethyl)pyrimidine-4,6-diamine
CID 170305614
4-N-[(2,4-dimethoxyphenyl)methyl]-2-(fluoromethyl)pyrimidine-4,6-diamine
CID 169247534
2-chloro-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidine-4-carboxylic acid
CID 118425010
N-[(2,4-dimethoxyphenyl)methyl]pyrazin-2-amine
CID 60966861
[2-[(2,4-dimethoxyphenyl)methylamino]phenyl]methanol
CID 43743131
3-N-[(2,4-dimethoxyphenyl)methyl]benzene-1,3-diamine
CID 63363029

Frequently Asked Questions

What is the IUPAC name of 6-[(2,4-dimethoxyphenyl)methylamino]pyridine-2-carbothioamide?
The IUPAC name of 6-[(2,4-dimethoxyphenyl)methylamino]pyridine-2-carbothioamide (CID 64596075) is 6-[(2,4-dimethoxyphenyl)methylamino]pyridine-2-carbothioamide.
What is the SMILES notation for 6-[(2,4-dimethoxyphenyl)methylamino]pyridine-2-carbothioamide?
The canonical SMILES for 6-[(2,4-dimethoxyphenyl)methylamino]pyridine-2-carbothioamide is COc1ccc(CNc2cccc(C(N)=S)n2)c(OC)c1.
What is the InChIKey of 6-[(2,4-dimethoxyphenyl)methylamino]pyridine-2-carbothioamide?
The InChIKey is GZWNCLIAYOUZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-19-11-7-6-10(13(8-11)20-2)9-17-14-5-3-4-12(18-14)15(16)21/h3-8H,9H2,1-2H3,(H2,16,21)(H,17,18).
What are the key properties of 6-[(2,4-dimethoxyphenyl)methylamino]pyridine-2-carbothioamide?
6-[(2,4-dimethoxyphenyl)methylamino]pyridine-2-carbothioamide has a molecular weight of 303.39 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,4-dimethoxyphenyl)methylamino]pyridine-2-carbothioamide is sourced from PubChem (CID 64596075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).