2-[(6-ethoxy-3-pyridinyl)amino]-3-methylbenzenecarbothioamide

C15H17N3OS — CID 107108446

IUPAC2-[(6-ethoxy-3-pyridinyl)amino]-3-methylbenzenecarbothioamide
SMILESCCOc1ccc(Nc2c(C)cccc2C(N)=S)cn1
InChIInChI=1S/C15H17N3OS/c1-3-19-13-8-7-11(9-17-13)18-14-10(2)5-4-6-12(14)15(16)20/h4-9,18H,3H2,1-2H3,(H2,16,20)
InChIKeyHXXRJGAUTJFPBS-UHFFFAOYSA-N
MW287.39 g/mol
LogP3.17
Rot. Bonds5

About 2-[(6-ethoxy-3-pyridinyl)amino]-3-methylbenzenecarbothioamide

2-[(6-ethoxy-3-pyridinyl)amino]-3-methylbenzenecarbothioamide (PubChem CID 107108446) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is 2-[(6-ethoxy-3-pyridinyl)amino]-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-[(6-ethoxy-3-pyridinyl)amino]-3-methylbenzenecarbothioamide
PubChem CID107108446
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC Name2-[(6-ethoxy-3-pyridinyl)amino]-3-methylbenzenecarbothioamide
SMILESCCOc1ccc(Nc2c(C)cccc2C(N)=S)cn1
InChIInChI=1S/C15H17N3OS/c1-3-19-13-8-7-11(9-17-13)18-14-10(2)5-4-6-12(14)15(16)20/h4-9,18H,3H2,1-2H3,(H2,16,20)
InChIKeyHXXRJGAUTJFPBS-UHFFFAOYSA-N
XLogP3.17
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 53.17
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

2-(2-ethoxyanilino)-3-methylbenzenecarbothioamide
CID 107107683
3-methyl-2-(4-methylsulfonylanilino)benzenecarbothioamide
CID 107107793
2-[3-(methoxymethyl)anilino]-3-methylbenzenecarbothioamide
CID 107108022
3-methyl-2-(methylamino)benzenecarbothioamide
CID 107107657
ethyl 6-ethoxy-4-[(6-ethoxy-3-pyridinyl)amino]-1,5-naphthyridine-3-carboxylate
CID 23209226
ethyl N-[5-(2-methyl-6-propan-2-ylanilino)-2-pyridinyl]carbamate
CID 113032879
ethyl 2-(2-carbamothioyl-6-methylanilino)propanoate
CID 107108016
ethyl N-[5-(2-ethyl-6-methylanilino)-2-pyridinyl]carbamate
CID 113032674
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methylbenzenecarbothioamide
CID 107107788
3-amino-2-chloro-N-(6-ethoxy-3-pyridinyl)benzamide
CID 115930617
methyl 2-[(6-ethoxy-3-pyridinyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 115424867
N-(6-ethoxy-3-pyridinyl)-5-iodopyrimidin-2-amine
CID 116649023

Frequently Asked Questions

What is the IUPAC name of 2-[(6-ethoxy-3-pyridinyl)amino]-3-methylbenzenecarbothioamide?
The IUPAC name of 2-[(6-ethoxy-3-pyridinyl)amino]-3-methylbenzenecarbothioamide (CID 107108446) is 2-[(6-ethoxy-3-pyridinyl)amino]-3-methylbenzenecarbothioamide.
What is the SMILES notation for 2-[(6-ethoxy-3-pyridinyl)amino]-3-methylbenzenecarbothioamide?
The canonical SMILES for 2-[(6-ethoxy-3-pyridinyl)amino]-3-methylbenzenecarbothioamide is CCOc1ccc(Nc2c(C)cccc2C(N)=S)cn1.
What is the InChIKey of 2-[(6-ethoxy-3-pyridinyl)amino]-3-methylbenzenecarbothioamide?
The InChIKey is HXXRJGAUTJFPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS/c1-3-19-13-8-7-11(9-17-13)18-14-10(2)5-4-6-12(14)15(16)20/h4-9,18H,3H2,1-2H3,(H2,16,20).
What are the key properties of 2-[(6-ethoxy-3-pyridinyl)amino]-3-methylbenzenecarbothioamide?
2-[(6-ethoxy-3-pyridinyl)amino]-3-methylbenzenecarbothioamide has a molecular weight of 287.39 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-ethoxy-3-pyridinyl)amino]-3-methylbenzenecarbothioamide is sourced from PubChem (CID 107108446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).