3-(3-methoxy-N-methylanilino)-5,6-dimethylpyridazine-4-carbothioamide

C15H18N4OS — CID 62003206

IUPAC3-(3-methoxy-N-methylanilino)-5,6-dimethylpyridazine-4-carbothioamide
SMILESCOc1cccc(N(C)c2nnc(C)c(C)c2C(N)=S)c1
InChIInChI=1S/C15H18N4OS/c1-9-10(2)17-18-15(13(9)14(16)21)19(3)11-6-5-7-12(8-11)20-4/h5-8H,1-4H3,(H2,16,21)
InChIKeyBGPZWEVEOLGLFY-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.50
Rot. Bonds4

About 3-(3-methoxy-N-methylanilino)-5,6-dimethylpyridazine-4-carbothioamide

3-(3-methoxy-N-methylanilino)-5,6-dimethylpyridazine-4-carbothioamide (PubChem CID 62003206) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is 3-(3-methoxy-N-methylanilino)-5,6-dimethylpyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-(3-methoxy-N-methylanilino)-5,6-dimethylpyridazine-4-carbothioamide
PubChem CID62003206
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC Name3-(3-methoxy-N-methylanilino)-5,6-dimethylpyridazine-4-carbothioamide
SMILESCOc1cccc(N(C)c2nnc(C)c(C)c2C(N)=S)c1
InChIInChI=1S/C15H18N4OS/c1-9-10(2)17-18-15(13(9)14(16)21)19(3)11-6-5-7-12(8-11)20-4/h5-8H,1-4H3,(H2,16,21)
InChIKeyBGPZWEVEOLGLFY-UHFFFAOYSA-N
XLogP2.50
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methoxy-N-methylanilino)-5,6-dimethylpyridazine-4-carbothioamide
CID 62002641
2-fluoro-6-(3-methoxy-N-methylanilino)benzenecarbothioamide
CID 79519487
3-chloro-4-(3-methoxy-N-methylanilino)benzenecarbothioamide
CID 63088155
N'-hydroxy-5,6-dimethyl-3-(N-methylanilino)pyridazine-4-carboximidamide
CID 136924769
N-(3-methoxyphenyl)-N,3-dimethylaniline
CID 57317971
3-(3-fluorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide
CID 61098671
2-(3-methoxy-N-methylanilino)-4,6-dimethylpyridine-3-carbonitrile
CID 62002636
3-(3-chlorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide
CID 61098668
4-N-(3-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine
CID 80795195
4-(aminomethyl)-N-[(3-methoxyphenyl)methyl]-N,5,6-trimethylpyridazin-3-amine
CID 61420063
3-[3-(dimethylamino)phenoxy]-5,6-dimethylpyridazine-4-carboximidamide
CID 61229676
5,6-dimethyl-3-[methyl(2-methylbutan-2-yl)amino]pyridazine-4-carbothioamide
CID 63958918

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-N-methylanilino)-5,6-dimethylpyridazine-4-carbothioamide?
The IUPAC name of 3-(3-methoxy-N-methylanilino)-5,6-dimethylpyridazine-4-carbothioamide (CID 62003206) is 3-(3-methoxy-N-methylanilino)-5,6-dimethylpyridazine-4-carbothioamide.
What is the SMILES notation for 3-(3-methoxy-N-methylanilino)-5,6-dimethylpyridazine-4-carbothioamide?
The canonical SMILES for 3-(3-methoxy-N-methylanilino)-5,6-dimethylpyridazine-4-carbothioamide is COc1cccc(N(C)c2nnc(C)c(C)c2C(N)=S)c1.
What is the InChIKey of 3-(3-methoxy-N-methylanilino)-5,6-dimethylpyridazine-4-carbothioamide?
The InChIKey is BGPZWEVEOLGLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OS/c1-9-10(2)17-18-15(13(9)14(16)21)19(3)11-6-5-7-12(8-11)20-4/h5-8H,1-4H3,(H2,16,21).
What are the key properties of 3-(3-methoxy-N-methylanilino)-5,6-dimethylpyridazine-4-carbothioamide?
3-(3-methoxy-N-methylanilino)-5,6-dimethylpyridazine-4-carbothioamide has a molecular weight of 302.40 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-N-methylanilino)-5,6-dimethylpyridazine-4-carbothioamide is sourced from PubChem (CID 62003206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).