6-amino-8-(4-propan-2-ylphenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile

C21H20N4S — CID 3357402

IUPAC6-amino-8-(4-propan-2-ylphenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile
SMILESCC(C)c1ccc(C2C3CSCC=C3C(C#N)=C(N)C2(C#N)C#N)cc1
InChIInChI=1S/C21H20N4S/c1-13(2)14-3-5-15(6-4-14)19-18-10-26-8-7-16(18)17(9-22)20(25)21(19,11-23)12-24/h3-7,13,18-19H,8,10,25H2,1-2H3
InChIKeyDOQZLYHJAPRIQA-UHFFFAOYSA-N
MW360.49 g/mol
LogP3.97
Rot. Bonds2

About 6-amino-8-(4-propan-2-ylphenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile

6-amino-8-(4-propan-2-ylphenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile (PubChem CID 3357402) has the molecular formula C21H20N4S and a molecular weight of 360.49 g/mol. Its IUPAC name is 6-amino-8-(4-propan-2-ylphenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name6-amino-8-(4-propan-2-ylphenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile
PubChem CID3357402
Molecular FormulaC21H20N4S
Molecular Weight360.49 g/mol
Exact Mass360.14
IUPAC Name6-amino-8-(4-propan-2-ylphenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile
SMILESCC(C)c1ccc(C2C3CSCC=C3C(C#N)=C(N)C2(C#N)C#N)cc1
InChIInChI=1S/C21H20N4S/c1-13(2)14-3-5-15(6-4-14)19-18-10-26-8-7-16(18)17(9-22)20(25)21(19,11-23)12-24/h3-7,13,18-19H,8,10,25H2,1-2H3
InChIKeyDOQZLYHJAPRIQA-UHFFFAOYSA-N
XLogP3.97
TPSA97.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 53.97
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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Related Compounds

4-(5-Tert-butyl-2-methyl-1,3-dithian-2-yl)benzonitrile
CID 10062890
6-amino-8-(4-methylphenyl)-8,8a-dihydro-1H-isothiochromene-5,7,7(3H)-tricarbonitrile
CID 3239644
6-amino-8-[2-(trifluoromethyl)phenyl]-8,8a-dihydro-1H-isothiochromene-5,7,7(3H)-tricarbonitrile
CID 3504616
2-amino-6-tert-butyl-4-(4-ethylphenyl)-4a,5,6,7-tetrahydro-1,1,3(4H)-naphthalenetricarbonitrile
CID 4466047
(1R,8aS)-4-Amino-1-phenyl-6,7,8,8a-tetrahydro-1H-naphthalene-2,2,3-tricarbonitrile
CID 12004500
2-amino-4-phenyl-4a,5,6,7-tetrahydro-1,3,3(4H)-naphthalenetricarbonitrile
CID 3098266
6-amino-8-(4-fluorophenyl)-8,8a-dihydro-1H-isothiochromene-5,7,7(3H)-tricarbonitrile
CID 3156527
2-amino-6-phenyl-4-thiophen-2-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 3156278
2-Amino-6-tert-butyl-4-(2-phenylethyl)-3,4,4A,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 3411528
2-amino-4-(4-isopropylphenyl)-4a,5,6,7-tetrahydronaphthalene-1,3,3(4H)-tricarbonitrile
CID 3773908
2-Amino-4-phenyl-3,4,5,6,7,8-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 3882388
2-amino-4-(4-methylphenyl)-4a,5,6,7-tetrahydronaphthalene-1,3,3(4H)-tricarbonitrile
CID 570444

Frequently Asked Questions

What is the IUPAC name of 6-amino-8-(4-propan-2-ylphenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile?
The IUPAC name of 6-amino-8-(4-propan-2-ylphenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile (CID 3357402) is 6-amino-8-(4-propan-2-ylphenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile.
What is the SMILES notation for 6-amino-8-(4-propan-2-ylphenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile?
The canonical SMILES for 6-amino-8-(4-propan-2-ylphenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile is CC(C)c1ccc(C2C3CSCC=C3C(C#N)=C(N)C2(C#N)C#N)cc1.
What is the InChIKey of 6-amino-8-(4-propan-2-ylphenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile?
The InChIKey is DOQZLYHJAPRIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4S/c1-13(2)14-3-5-15(6-4-14)19-18-10-26-8-7-16(18)17(9-22)20(25)21(19,11-23)12-24/h3-7,13,18-19H,8,10,25H2,1-2H3.
What are the key properties of 6-amino-8-(4-propan-2-ylphenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile?
6-amino-8-(4-propan-2-ylphenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile has a molecular weight of 360.49 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-8-(4-propan-2-ylphenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile is sourced from PubChem (CID 3357402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).