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

C15H16N4S2 — CID 2223604

IUPAC2,6-diamino-4-(5-butylthiophen-2-yl)-4H-thiopyran-3,5-dicarbonitrile
SMILESCCCCc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)s1
InChIInChI=1S/C15H16N4S2/c1-2-3-4-9-5-6-12(20-9)13-10(7-16)14(18)21-15(19)11(13)8-17/h5-6,13H,2-4,18-19H2,1H3
InChIKeyPQDLABHSQUSELB-UHFFFAOYSA-N
MW316.46 g/mol
LogP3.31
Rot. Bonds4

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

2,6-diamino-4-(5-butylthiophen-2-yl)-4H-thiopyran-3,5-dicarbonitrile (PubChem CID 2223604) has the molecular formula C15H16N4S2 and a molecular weight of 316.46 g/mol. Its IUPAC name is 2,6-diamino-4-(5-butylthiophen-2-yl)-4H-thiopyran-3,5-dicarbonitrile.

Molecular Properties

Compound Name2,6-diamino-4-(5-butylthiophen-2-yl)-4H-thiopyran-3,5-dicarbonitrile
PubChem CID2223604
Molecular FormulaC15H16N4S2
Molecular Weight316.46 g/mol
Exact Mass316.08
IUPAC Name2,6-diamino-4-(5-butylthiophen-2-yl)-4H-thiopyran-3,5-dicarbonitrile
SMILESCCCCc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)s1
InChIInChI=1S/C15H16N4S2/c1-2-3-4-9-5-6-12(20-9)13-10(7-16)14(18)21-15(19)11(13)8-17/h5-6,13H,2-4,18-19H2,1H3
InChIKeyPQDLABHSQUSELB-UHFFFAOYSA-N
XLogP3.31
TPSA99.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.46
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(5-butylthiophen-2-yl)-4H-thiopyran-3,5-dicarbonitrile?
The IUPAC name of 2,6-diamino-4-(5-butylthiophen-2-yl)-4H-thiopyran-3,5-dicarbonitrile (CID 2223604) is 2,6-diamino-4-(5-butylthiophen-2-yl)-4H-thiopyran-3,5-dicarbonitrile.
What is the SMILES notation for 2,6-diamino-4-(5-butylthiophen-2-yl)-4H-thiopyran-3,5-dicarbonitrile?
The canonical SMILES for 2,6-diamino-4-(5-butylthiophen-2-yl)-4H-thiopyran-3,5-dicarbonitrile is CCCCc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)s1.
What is the InChIKey of 2,6-diamino-4-(5-butylthiophen-2-yl)-4H-thiopyran-3,5-dicarbonitrile?
The InChIKey is PQDLABHSQUSELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4S2/c1-2-3-4-9-5-6-12(20-9)13-10(7-16)14(18)21-15(19)11(13)8-17/h5-6,13H,2-4,18-19H2,1H3.
What are the key properties of 2,6-diamino-4-(5-butylthiophen-2-yl)-4H-thiopyran-3,5-dicarbonitrile?
2,6-diamino-4-(5-butylthiophen-2-yl)-4H-thiopyran-3,5-dicarbonitrile has a molecular weight of 316.46 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-4-(5-butylthiophen-2-yl)-4H-thiopyran-3,5-dicarbonitrile is sourced from PubChem (CID 2223604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).