2-amino-6-tert-butyl-4-thiophen-2-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile

C21H22N4S — CID 3719172

IUPAC2-amino-6-tert-butyl-4-thiophen-2-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESCC(C)(C)C1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3cccs3)C2C1
InChIInChI=1S/C21H22N4S/c1-20(2,3)13-6-7-14-15(9-13)18(17-5-4-8-26-17)21(11-23,12-24)19(25)16(14)10-22/h4-5,7-8,13,15,18H,6,9,25H2,1-3H3
InChIKeyYYHDNPXQYKJEBP-UHFFFAOYSA-N
MW362.50 g/mol
LogP4.61
Rot. Bonds1

About 2-amino-6-tert-butyl-4-thiophen-2-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile

2-amino-6-tert-butyl-4-thiophen-2-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (PubChem CID 3719172) has the molecular formula C21H22N4S and a molecular weight of 362.50 g/mol. Its IUPAC name is 2-amino-6-tert-butyl-4-thiophen-2-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.

Molecular Properties

Compound Name2-amino-6-tert-butyl-4-thiophen-2-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
PubChem CID3719172
Molecular FormulaC21H22N4S
Molecular Weight362.50 g/mol
Exact Mass362.16
IUPAC Name2-amino-6-tert-butyl-4-thiophen-2-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESCC(C)(C)C1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3cccs3)C2C1
InChIInChI=1S/C21H22N4S/c1-20(2,3)13-6-7-14-15(9-13)18(17-5-4-8-26-17)21(11-23,12-24)19(25)16(14)10-22/h4-5,7-8,13,15,18H,6,9,25H2,1-3H3
InChIKeyYYHDNPXQYKJEBP-UHFFFAOYSA-N
XLogP4.61
TPSA97.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_ene_amine_A(56)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-tert-butyl-4-thiophen-2-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The IUPAC name of 2-amino-6-tert-butyl-4-thiophen-2-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (CID 3719172) is 2-amino-6-tert-butyl-4-thiophen-2-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.
What is the SMILES notation for 2-amino-6-tert-butyl-4-thiophen-2-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The canonical SMILES for 2-amino-6-tert-butyl-4-thiophen-2-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is CC(C)(C)C1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3cccs3)C2C1.
What is the InChIKey of 2-amino-6-tert-butyl-4-thiophen-2-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The InChIKey is YYHDNPXQYKJEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4S/c1-20(2,3)13-6-7-14-15(9-13)18(17-5-4-8-26-17)21(11-23,12-24)19(25)16(14)10-22/h4-5,7-8,13,15,18H,6,9,25H2,1-3H3.
What are the key properties of 2-amino-6-tert-butyl-4-thiophen-2-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
2-amino-6-tert-butyl-4-thiophen-2-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile has a molecular weight of 362.50 g/mol, XLogP of 4.61, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-tert-butyl-4-thiophen-2-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is sourced from PubChem (CID 3719172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).