(Z)-N,N-diethyl-2-(5-nitrothiophen-2-yl)-1-phenylethenamine

C16H18N2O2S — CID 102461491

IUPAC(Z)-N,N-diethyl-2-(5-nitrothiophen-2-yl)-1-phenylethenamine
SMILESCCN(CC)/C(=C\c1ccc([N+](=O)[O-])s1)c1ccccc1
InChIInChI=1S/C16H18N2O2S/c1-3-17(4-2)15(13-8-6-5-7-9-13)12-14-10-11-16(21-14)18(19)20/h5-12H,3-4H2,1-2H3/b15-12-
InChIKeyPDYHCLHHLAWRCA-QINSGFPZSA-N
MW302.40 g/mol
LogP4.50
Rot. Bonds6

About (Z)-N,N-diethyl-2-(5-nitrothiophen-2-yl)-1-phenylethenamine

(Z)-N,N-diethyl-2-(5-nitrothiophen-2-yl)-1-phenylethenamine (PubChem CID 102461491) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is (Z)-N,N-diethyl-2-(5-nitrothiophen-2-yl)-1-phenylethenamine.

Molecular Properties

Compound Name(Z)-N,N-diethyl-2-(5-nitrothiophen-2-yl)-1-phenylethenamine
PubChem CID102461491
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name(Z)-N,N-diethyl-2-(5-nitrothiophen-2-yl)-1-phenylethenamine
SMILESCCN(CC)/C(=C\c1ccc([N+](=O)[O-])s1)c1ccccc1
InChIInChI=1S/C16H18N2O2S/c1-3-17(4-2)15(13-8-6-5-7-9-13)12-14-10-11-16(21-14)18(19)20/h5-12H,3-4H2,1-2H3/b15-12-
InChIKeyPDYHCLHHLAWRCA-QINSGFPZSA-N
XLogP4.50
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 (Z)-N,N-diethyl-2-(5-nitrothiophen-2-yl)-1-phenylethenamine?
The IUPAC name of (Z)-N,N-diethyl-2-(5-nitrothiophen-2-yl)-1-phenylethenamine (CID 102461491) is (Z)-N,N-diethyl-2-(5-nitrothiophen-2-yl)-1-phenylethenamine.
What is the SMILES notation for (Z)-N,N-diethyl-2-(5-nitrothiophen-2-yl)-1-phenylethenamine?
The canonical SMILES for (Z)-N,N-diethyl-2-(5-nitrothiophen-2-yl)-1-phenylethenamine is CCN(CC)/C(=C\c1ccc([N+](=O)[O-])s1)c1ccccc1.
What is the InChIKey of (Z)-N,N-diethyl-2-(5-nitrothiophen-2-yl)-1-phenylethenamine?
The InChIKey is PDYHCLHHLAWRCA-QINSGFPZSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-3-17(4-2)15(13-8-6-5-7-9-13)12-14-10-11-16(21-14)18(19)20/h5-12H,3-4H2,1-2H3/b15-12-.
What are the key properties of (Z)-N,N-diethyl-2-(5-nitrothiophen-2-yl)-1-phenylethenamine?
(Z)-N,N-diethyl-2-(5-nitrothiophen-2-yl)-1-phenylethenamine has a molecular weight of 302.40 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N,N-diethyl-2-(5-nitrothiophen-2-yl)-1-phenylethenamine is sourced from PubChem (CID 102461491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).