2,6-diamino-4-(3-methoxy-4-propan-2-yloxyphenyl)-4H-thiopyran-3,5-dicarbonitrile

C17H18N4O2S — CID 4975154

IUPAC2,6-diamino-4-(3-methoxy-4-propan-2-yloxyphenyl)-4H-thiopyran-3,5-dicarbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)SC(N)=C2C#N)ccc1OC(C)C
InChIInChI=1S/C17H18N4O2S/c1-9(2)23-13-5-4-10(6-14(13)22-3)15-11(7-18)16(20)24-17(21)12(15)8-19/h4-6,9,15H,20-21H2,1-3H3
InChIKeyFHQPQINOOIFDPJ-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.70
Rot. Bonds4

About 2,6-diamino-4-(3-methoxy-4-propan-2-yloxyphenyl)-4H-thiopyran-3,5-dicarbonitrile

2,6-diamino-4-(3-methoxy-4-propan-2-yloxyphenyl)-4H-thiopyran-3,5-dicarbonitrile (PubChem CID 4975154) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 2,6-diamino-4-(3-methoxy-4-propan-2-yloxyphenyl)-4H-thiopyran-3,5-dicarbonitrile.

Molecular Properties

Compound Name2,6-diamino-4-(3-methoxy-4-propan-2-yloxyphenyl)-4H-thiopyran-3,5-dicarbonitrile
PubChem CID4975154
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name2,6-diamino-4-(3-methoxy-4-propan-2-yloxyphenyl)-4H-thiopyran-3,5-dicarbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)SC(N)=C2C#N)ccc1OC(C)C
InChIInChI=1S/C17H18N4O2S/c1-9(2)23-13-5-4-10(6-14(13)22-3)15-11(7-18)16(20)24-17(21)12(15)8-19/h4-6,9,15H,20-21H2,1-3H3
InChIKeyFHQPQINOOIFDPJ-UHFFFAOYSA-N
XLogP2.70
TPSA118.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-4-(3-methoxy-4-propan-2-yloxyphenyl)-4H-thiopyran-3,5-dicarbonitrile?
The IUPAC name of 2,6-diamino-4-(3-methoxy-4-propan-2-yloxyphenyl)-4H-thiopyran-3,5-dicarbonitrile (CID 4975154) is 2,6-diamino-4-(3-methoxy-4-propan-2-yloxyphenyl)-4H-thiopyran-3,5-dicarbonitrile.
What is the SMILES notation for 2,6-diamino-4-(3-methoxy-4-propan-2-yloxyphenyl)-4H-thiopyran-3,5-dicarbonitrile?
The canonical SMILES for 2,6-diamino-4-(3-methoxy-4-propan-2-yloxyphenyl)-4H-thiopyran-3,5-dicarbonitrile is COc1cc(C2C(C#N)=C(N)SC(N)=C2C#N)ccc1OC(C)C.
What is the InChIKey of 2,6-diamino-4-(3-methoxy-4-propan-2-yloxyphenyl)-4H-thiopyran-3,5-dicarbonitrile?
The InChIKey is FHQPQINOOIFDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-9(2)23-13-5-4-10(6-14(13)22-3)15-11(7-18)16(20)24-17(21)12(15)8-19/h4-6,9,15H,20-21H2,1-3H3.
What are the key properties of 2,6-diamino-4-(3-methoxy-4-propan-2-yloxyphenyl)-4H-thiopyran-3,5-dicarbonitrile?
2,6-diamino-4-(3-methoxy-4-propan-2-yloxyphenyl)-4H-thiopyran-3,5-dicarbonitrile has a molecular weight of 342.42 g/mol, XLogP of 2.70, 4 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-methoxy-4-propan-2-yloxyphenyl)-4H-thiopyran-3,5-dicarbonitrile is sourced from PubChem (CID 4975154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).