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

C16H15N5O2S — CID 2832258

IUPAC2,6-diamino-4-(2,4,6-trimethyl-3-nitrophenyl)-4H-thiopyran-3,5-dicarbonitrile
SMILESCc1cc(C)c([N+](=O)[O-])c(C)c1C1C(C#N)=C(N)SC(N)=C1C#N
InChIInChI=1S/C16H15N5O2S/c1-7-4-8(2)14(21(22)23)9(3)12(7)13-10(5-17)15(19)24-16(20)11(13)6-18/h4,13H,19-20H2,1-3H3
InChIKeyQMUSLDOBOBQBEP-UHFFFAOYSA-N
MW341.40 g/mol
LogP2.74
Rot. Bonds2

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

2,6-diamino-4-(2,4,6-trimethyl-3-nitrophenyl)-4H-thiopyran-3,5-dicarbonitrile (PubChem CID 2832258) has the molecular formula C16H15N5O2S and a molecular weight of 341.40 g/mol. Its IUPAC name is 2,6-diamino-4-(2,4,6-trimethyl-3-nitrophenyl)-4H-thiopyran-3,5-dicarbonitrile.

Molecular Properties

Compound Name2,6-diamino-4-(2,4,6-trimethyl-3-nitrophenyl)-4H-thiopyran-3,5-dicarbonitrile
PubChem CID2832258
Molecular FormulaC16H15N5O2S
Molecular Weight341.40 g/mol
Exact Mass341.09
IUPAC Name2,6-diamino-4-(2,4,6-trimethyl-3-nitrophenyl)-4H-thiopyran-3,5-dicarbonitrile
SMILESCc1cc(C)c([N+](=O)[O-])c(C)c1C1C(C#N)=C(N)SC(N)=C1C#N
InChIInChI=1S/C16H15N5O2S/c1-7-4-8(2)14(21(22)23)9(3)12(7)13-10(5-17)15(19)24-16(20)11(13)6-18/h4,13H,19-20H2,1-3H3
InChIKeyQMUSLDOBOBQBEP-UHFFFAOYSA-N
XLogP2.74
TPSA142.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 52.74
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-4-(2,4,6-trimethyl-3-nitrophenyl)-4H-thiopyran-3,5-dicarbonitrile?
The IUPAC name of 2,6-diamino-4-(2,4,6-trimethyl-3-nitrophenyl)-4H-thiopyran-3,5-dicarbonitrile (CID 2832258) is 2,6-diamino-4-(2,4,6-trimethyl-3-nitrophenyl)-4H-thiopyran-3,5-dicarbonitrile.
What is the SMILES notation for 2,6-diamino-4-(2,4,6-trimethyl-3-nitrophenyl)-4H-thiopyran-3,5-dicarbonitrile?
The canonical SMILES for 2,6-diamino-4-(2,4,6-trimethyl-3-nitrophenyl)-4H-thiopyran-3,5-dicarbonitrile is Cc1cc(C)c([N+](=O)[O-])c(C)c1C1C(C#N)=C(N)SC(N)=C1C#N.
What is the InChIKey of 2,6-diamino-4-(2,4,6-trimethyl-3-nitrophenyl)-4H-thiopyran-3,5-dicarbonitrile?
The InChIKey is QMUSLDOBOBQBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O2S/c1-7-4-8(2)14(21(22)23)9(3)12(7)13-10(5-17)15(19)24-16(20)11(13)6-18/h4,13H,19-20H2,1-3H3.
What are the key properties of 2,6-diamino-4-(2,4,6-trimethyl-3-nitrophenyl)-4H-thiopyran-3,5-dicarbonitrile?
2,6-diamino-4-(2,4,6-trimethyl-3-nitrophenyl)-4H-thiopyran-3,5-dicarbonitrile has a molecular weight of 341.40 g/mol, XLogP of 2.74, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-4-(2,4,6-trimethyl-3-nitrophenyl)-4H-thiopyran-3,5-dicarbonitrile is sourced from PubChem (CID 2832258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).