6-amino-8-(2-fluorophenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile

C18H13FN4S — CID 3791911

IUPAC6-amino-8-(2-fluorophenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile
SMILESN#CC1=C(N)C(C#N)(C#N)C(c2ccccc2F)C2CSCC=C12
InChIInChI=1S/C18H13FN4S/c19-15-4-2-1-3-12(15)16-14-8-24-6-5-11(14)13(7-20)17(23)18(16,9-21)10-22/h1-5,14,16H,6,8,23H2
InChIKeyKNMJCTMQJHUUHV-UHFFFAOYSA-N
MW336.40 g/mol
LogP2.98
Rot. Bonds1

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

6-amino-8-(2-fluorophenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile (PubChem CID 3791911) has the molecular formula C18H13FN4S and a molecular weight of 336.40 g/mol. Its IUPAC name is 6-amino-8-(2-fluorophenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name6-amino-8-(2-fluorophenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile
PubChem CID3791911
Molecular FormulaC18H13FN4S
Molecular Weight336.40 g/mol
Exact Mass336.08
IUPAC Name6-amino-8-(2-fluorophenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile
SMILESN#CC1=C(N)C(C#N)(C#N)C(c2ccccc2F)C2CSCC=C12
InChIInChI=1S/C18H13FN4S/c19-15-4-2-1-3-12(15)16-14-8-24-6-5-11(14)13(7-20)17(23)18(16,9-21)10-22/h1-5,14,16H,6,8,23H2
InChIKeyKNMJCTMQJHUUHV-UHFFFAOYSA-N
XLogP2.98
TPSA97.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.98
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

6-Amino-8-[4-(propan-2-YL)phenyl]-3,7,8,8A-tetrahydro-1H-isothiochromene-5,7,7-tricarbonitrile
CID 3357402
(1R,8aS)-4-amino-1-(3-fluorophenyl)-6,7,8,8a-tetrahydronaphthalene-2,2,3(1H)-tricarbonitrile
CID 12004499
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-4-(4-fluorophenyl)-4a,5,6,7-tetrahydro-1,3,3(4H)-naphthalenetricarbonitrile
CID 573371
2-amino-4-(2,4-difluorophenyl)-4a,5,6,7-tetrahydronaphthalene-1,3,3(4H)-tricarbonitrile
CID 3309964
2-amino-4-phenyl-4a,5,6,7-tetrahydro-1,3,3(4H)-naphthalenetricarbonitrile
CID 3098266
2-amino-4-(3-fluorophenyl)-4a,5,6,7-tetrahydronaphthalene-1,3,3(4H)-tricarbonitrile
CID 2838948
2-amino-4-(2-fluorophenyl)-4a,5,6,7-tetrahydronaphthalene-1,3,3(4H)-tricarbonitrile
CID 2839483
6-amino-8-(4-fluorophenyl)-8,8a-dihydro-1H-isothiochromene-5,7,7(3H)-tricarbonitrile
CID 3156527
2-amino-4-[2-(trifluoromethyl)phenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 4985605
2-Amino-4-phenyl-5,6,7,8-tetrahydro-1,3,3(4H)-naphthalenetricarbonitrile
CID 3882388

Frequently Asked Questions

What is the IUPAC name of 6-amino-8-(2-fluorophenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile?
The IUPAC name of 6-amino-8-(2-fluorophenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile (CID 3791911) is 6-amino-8-(2-fluorophenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile.
What is the SMILES notation for 6-amino-8-(2-fluorophenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile?
The canonical SMILES for 6-amino-8-(2-fluorophenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile is N#CC1=C(N)C(C#N)(C#N)C(c2ccccc2F)C2CSCC=C12.
What is the InChIKey of 6-amino-8-(2-fluorophenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile?
The InChIKey is KNMJCTMQJHUUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4S/c19-15-4-2-1-3-12(15)16-14-8-24-6-5-11(14)13(7-20)17(23)18(16,9-21)10-22/h1-5,14,16H,6,8,23H2.
What are the key properties of 6-amino-8-(2-fluorophenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile?
6-amino-8-(2-fluorophenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile has a molecular weight of 336.40 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-8-(2-fluorophenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile is sourced from PubChem (CID 3791911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).