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

C16H16N4S — CID 655199

IUPAC2,6-diamino-4-(2-phenylpropyl)-4H-thiopyran-3,5-dicarbonitrile
SMILESCC(CC1C(C#N)=C(N)SC(N)=C1C#N)c1ccccc1
InChIInChI=1S/C16H16N4S/c1-10(11-5-3-2-4-6-11)7-12-13(8-17)15(19)21-16(20)14(12)9-18/h2-6,10,12H,7,19-20H2,1H3
InChIKeyYRAABLMQIMFEJO-UHFFFAOYSA-N
MW296.40 g/mol
LogP2.93
Rot. Bonds3

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

2,6-diamino-4-(2-phenylpropyl)-4H-thiopyran-3,5-dicarbonitrile (PubChem CID 655199) has the molecular formula C16H16N4S and a molecular weight of 296.40 g/mol. Its IUPAC name is 2,6-diamino-4-(2-phenylpropyl)-4H-thiopyran-3,5-dicarbonitrile.

Molecular Properties

Compound Name2,6-diamino-4-(2-phenylpropyl)-4H-thiopyran-3,5-dicarbonitrile
PubChem CID655199
Molecular FormulaC16H16N4S
Molecular Weight296.40 g/mol
Exact Mass296.11
IUPAC Name2,6-diamino-4-(2-phenylpropyl)-4H-thiopyran-3,5-dicarbonitrile
SMILESCC(CC1C(C#N)=C(N)SC(N)=C1C#N)c1ccccc1
InChIInChI=1S/C16H16N4S/c1-10(11-5-3-2-4-6-11)7-12-13(8-17)15(19)21-16(20)14(12)9-18/h2-6,10,12H,7,19-20H2,1H3
InChIKeyYRAABLMQIMFEJO-UHFFFAOYSA-N
XLogP2.93
TPSA99.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-4-(2-phenylpropyl)-4H-thiopyran-3,5-dicarbonitrile?
The IUPAC name of 2,6-diamino-4-(2-phenylpropyl)-4H-thiopyran-3,5-dicarbonitrile (CID 655199) is 2,6-diamino-4-(2-phenylpropyl)-4H-thiopyran-3,5-dicarbonitrile.
What is the SMILES notation for 2,6-diamino-4-(2-phenylpropyl)-4H-thiopyran-3,5-dicarbonitrile?
The canonical SMILES for 2,6-diamino-4-(2-phenylpropyl)-4H-thiopyran-3,5-dicarbonitrile is CC(CC1C(C#N)=C(N)SC(N)=C1C#N)c1ccccc1.
What is the InChIKey of 2,6-diamino-4-(2-phenylpropyl)-4H-thiopyran-3,5-dicarbonitrile?
The InChIKey is YRAABLMQIMFEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4S/c1-10(11-5-3-2-4-6-11)7-12-13(8-17)15(19)21-16(20)14(12)9-18/h2-6,10,12H,7,19-20H2,1H3.
What are the key properties of 2,6-diamino-4-(2-phenylpropyl)-4H-thiopyran-3,5-dicarbonitrile?
2,6-diamino-4-(2-phenylpropyl)-4H-thiopyran-3,5-dicarbonitrile has a molecular weight of 296.40 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-4-(2-phenylpropyl)-4H-thiopyran-3,5-dicarbonitrile is sourced from PubChem (CID 655199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).