2,6-diamino-4-(3-butoxy-4-methoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile

C18H20N4O2S — CID 5229918

IUPAC2,6-diamino-4-(3-butoxy-4-methoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile
SMILESCCCCOc1cc(C2C(C#N)=C(N)SC(N)=C2C#N)ccc1OC
InChIInChI=1S/C18H20N4O2S/c1-3-4-7-24-15-8-11(5-6-14(15)23-2)16-12(9-19)17(21)25-18(22)13(16)10-20/h5-6,8,16H,3-4,7,21-22H2,1-2H3
InChIKeyIEHKQKIGUVJWJG-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.09
Rot. Bonds6

About 2,6-diamino-4-(3-butoxy-4-methoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile

2,6-diamino-4-(3-butoxy-4-methoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile (PubChem CID 5229918) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is 2,6-diamino-4-(3-butoxy-4-methoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile.

Molecular Properties

Compound Name2,6-diamino-4-(3-butoxy-4-methoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile
PubChem CID5229918
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Name2,6-diamino-4-(3-butoxy-4-methoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile
SMILESCCCCOc1cc(C2C(C#N)=C(N)SC(N)=C2C#N)ccc1OC
InChIInChI=1S/C18H20N4O2S/c1-3-4-7-24-15-8-11(5-6-14(15)23-2)16-12(9-19)17(21)25-18(22)13(16)10-20/h5-6,8,16H,3-4,7,21-22H2,1-2H3
InChIKeyIEHKQKIGUVJWJG-UHFFFAOYSA-N
XLogP3.09
TPSA118.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_bis_amino_CN(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,6-diamino-4-(3-methoxy-4-propan-2-yloxyphenyl)-4H-thiopyran-3,5-dicarbonitrile
CID 4975154
2-[4-(2,6-diamino-3,5-dicyano-4H-thiopyran-4-yl)-2-methoxyphenoxy]-N,N-diethylacetamide
CID 11838757
(4S)-6-amino-4-(3-butoxy-4-methoxyphenyl)-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 7241402
ethyl 6-amino-5-cyano-4-(3-methoxy-4-pentoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391017
2,6-diamino-4-(2,5-diethoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile
CID 2218392
[2-amino-3-cyano-4-(4-heptoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3-butoxybenzoate
CID 19125079
[2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 3-methylbenzoate
CID 19123262
(7S)-5-amino-7-(4-butoxy-3-methylphenyl)-2-methoxy-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile
CID 7801512
[2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-butoxybenzoate
CID 19123330
5-amino-7-(4-butoxy-3-propylphenyl)-2-methoxy-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile
CID 3596591
[2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-chlorobenzoate
CID 19123268
[2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate
CID 19123331

Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-4-(3-butoxy-4-methoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile?
The IUPAC name of 2,6-diamino-4-(3-butoxy-4-methoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile (CID 5229918) is 2,6-diamino-4-(3-butoxy-4-methoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile.
What is the SMILES notation for 2,6-diamino-4-(3-butoxy-4-methoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile?
The canonical SMILES for 2,6-diamino-4-(3-butoxy-4-methoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile is CCCCOc1cc(C2C(C#N)=C(N)SC(N)=C2C#N)ccc1OC.
What is the InChIKey of 2,6-diamino-4-(3-butoxy-4-methoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile?
The InChIKey is IEHKQKIGUVJWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-3-4-7-24-15-8-11(5-6-14(15)23-2)16-12(9-19)17(21)25-18(22)13(16)10-20/h5-6,8,16H,3-4,7,21-22H2,1-2H3.
What are the key properties of 2,6-diamino-4-(3-butoxy-4-methoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile?
2,6-diamino-4-(3-butoxy-4-methoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile has a molecular weight of 356.45 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-4-(3-butoxy-4-methoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile is sourced from PubChem (CID 5229918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).