2-(3-butan-2-yloxyanilino)pyridine-4-carbothioamide

C16H19N3OS — CID 62327209

IUPAC2-(3-butan-2-yloxyanilino)pyridine-4-carbothioamide
SMILESCCC(C)Oc1cccc(Nc2cc(C(N)=S)ccn2)c1
InChIInChI=1S/C16H19N3OS/c1-3-11(2)20-14-6-4-5-13(10-14)19-15-9-12(16(17)21)7-8-18-15/h4-11H,3H2,1-2H3,(H2,17,21)(H,18,19)
InChIKeyMWCZJKNJLMOSMK-UHFFFAOYSA-N
MW301.42 g/mol
LogP3.64
Rot. Bonds6

About 2-(3-butan-2-yloxyanilino)pyridine-4-carbothioamide

2-(3-butan-2-yloxyanilino)pyridine-4-carbothioamide (PubChem CID 62327209) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is 2-(3-butan-2-yloxyanilino)pyridine-4-carbothioamide.

Molecular Properties

Compound Name2-(3-butan-2-yloxyanilino)pyridine-4-carbothioamide
PubChem CID62327209
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name2-(3-butan-2-yloxyanilino)pyridine-4-carbothioamide
SMILESCCC(C)Oc1cccc(Nc2cc(C(N)=S)ccn2)c1
InChIInChI=1S/C16H19N3OS/c1-3-11(2)20-14-6-4-5-13(10-14)19-15-9-12(16(17)21)7-8-18-15/h4-11H,3H2,1-2H3,(H2,17,21)(H,18,19)
InChIKeyMWCZJKNJLMOSMK-UHFFFAOYSA-N
XLogP3.64
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-butan-2-yloxybenzenecarbothioamide
CID 43209213
2-amino-N-(3-butan-2-yloxyphenyl)pyridine-4-carboxamide
CID 62328427
N-(3-butan-2-yloxyphenyl)-6-fluoropyrimidin-4-amine
CID 113305699
2-(3-bromoanilino)pyridine-4-carbothioamide
CID 24708483
N-(3-butan-2-yloxyphenyl)-6-hydrazinylpyridin-2-amine
CID 80908739
3-amino-N-(3-butan-2-yloxyphenyl)-3-sulfanylidenepropanamide
CID 62329104
2-(2-methoxypropylamino)pyridine-4-carbothioamide
CID 102698285
N-(3-butan-2-yloxyphenyl)-3-chloro-1,2,4-triazin-5-amine
CID 55060108
5-(1-aminoethyl)-N-(3-butan-2-yloxyphenyl)-1,3,4-oxadiazol-2-amine
CID 106960252
methyl 2-(3-methoxyanilino)pyridine-4-carboxylate
CID 68663874
2-(3-butan-2-yloxyanilino)pyrimidine-4-carbonitrile
CID 107544315
N-(3-butan-2-yloxyphenyl)-2-chloro-6-methylpyrimidin-4-amine
CID 63548911

Frequently Asked Questions

What is the IUPAC name of 2-(3-butan-2-yloxyanilino)pyridine-4-carbothioamide?
The IUPAC name of 2-(3-butan-2-yloxyanilino)pyridine-4-carbothioamide (CID 62327209) is 2-(3-butan-2-yloxyanilino)pyridine-4-carbothioamide.
What is the SMILES notation for 2-(3-butan-2-yloxyanilino)pyridine-4-carbothioamide?
The canonical SMILES for 2-(3-butan-2-yloxyanilino)pyridine-4-carbothioamide is CCC(C)Oc1cccc(Nc2cc(C(N)=S)ccn2)c1.
What is the InChIKey of 2-(3-butan-2-yloxyanilino)pyridine-4-carbothioamide?
The InChIKey is MWCZJKNJLMOSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-3-11(2)20-14-6-4-5-13(10-14)19-15-9-12(16(17)21)7-8-18-15/h4-11H,3H2,1-2H3,(H2,17,21)(H,18,19).
What are the key properties of 2-(3-butan-2-yloxyanilino)pyridine-4-carbothioamide?
2-(3-butan-2-yloxyanilino)pyridine-4-carbothioamide has a molecular weight of 301.42 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butan-2-yloxyanilino)pyridine-4-carbothioamide is sourced from PubChem (CID 62327209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).