2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-8-carbonitrile;bicyclo[2.2.1]hepta-2,5-diene

C16H19N3S — CID 160516082

IUPAC2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-8-carbonitrile;bicyclo[2.2.1]hepta-2,5-diene
SMILESC1=CC2C=CC1C2.N#CC1CCCCc2nc(N)sc21
InChIInChI=1S/C9H11N3S.C7H8/c10-5-6-3-1-2-4-7-8(6)13-9(11)12-7;1-2-7-4-3-6(1)5-7/h6H,1-4H2,(H2,11,12);1-4,6-7H,5H2
InChIKeyQTRFGBNQKPNSDY-UHFFFAOYSA-N
MW285.42 g/mol
LogP3.81
Rot. Bonds

About 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-8-carbonitrile;bicyclo[2.2.1]hepta-2,5-diene

2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-8-carbonitrile;bicyclo[2.2.1]hepta-2,5-diene (PubChem CID 160516082) has the molecular formula C16H19N3S and a molecular weight of 285.42 g/mol. Its IUPAC name is 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-8-carbonitrile;bicyclo[2.2.1]hepta-2,5-diene.

Molecular Properties

Compound Name2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-8-carbonitrile;bicyclo[2.2.1]hepta-2,5-diene
PubChem CID160516082
Molecular FormulaC16H19N3S
Molecular Weight285.42 g/mol
Exact Mass285.13
IUPAC Name2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-8-carbonitrile;bicyclo[2.2.1]hepta-2,5-diene
SMILESC1=CC2C=CC1C2.N#CC1CCCCc2nc(N)sc21
InChIInChI=1S/C9H11N3S.C7H8/c10-5-6-3-1-2-4-7-8(6)13-9(11)12-7;1-2-7-4-3-6(1)5-7/h6H,1-4H2,(H2,11,12);1-4,6-7H,5H2
InChIKeyQTRFGBNQKPNSDY-UHFFFAOYSA-N
XLogP3.81
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.42
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

7-(2,3,4,5,6-pentafluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 115564801
2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-8-carboxylic acid
CID 90303456
2-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-5-bromobenzonitrile
CID 82703534
7-(2,4,5-trifluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 79625621
7-(3,5-dichlorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 79625918
7-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 162743847
7-(2,4,6-trichlorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 79625310
7-(2,4,6-tribromophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 79625093
(4S)-1,2,3,4,5,6,7,8-octahydroacridine-4-carbonitrile
CID 92974904
7-(5-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 79625169
5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-amine;hydroiodide
CID 11659373
7-(2,5-dichloro-4-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 104727929

Frequently Asked Questions

What is the IUPAC name of 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-8-carbonitrile;bicyclo[2.2.1]hepta-2,5-diene?
The IUPAC name of 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-8-carbonitrile;bicyclo[2.2.1]hepta-2,5-diene (CID 160516082) is 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-8-carbonitrile;bicyclo[2.2.1]hepta-2,5-diene.
What is the SMILES notation for 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-8-carbonitrile;bicyclo[2.2.1]hepta-2,5-diene?
The canonical SMILES for 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-8-carbonitrile;bicyclo[2.2.1]hepta-2,5-diene is C1=CC2C=CC1C2.N#CC1CCCCc2nc(N)sc21.
What is the InChIKey of 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-8-carbonitrile;bicyclo[2.2.1]hepta-2,5-diene?
The InChIKey is QTRFGBNQKPNSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3S.C7H8/c10-5-6-3-1-2-4-7-8(6)13-9(11)12-7;1-2-7-4-3-6(1)5-7/h6H,1-4H2,(H2,11,12);1-4,6-7H,5H2.
What are the key properties of 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-8-carbonitrile;bicyclo[2.2.1]hepta-2,5-diene?
2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-8-carbonitrile;bicyclo[2.2.1]hepta-2,5-diene has a molecular weight of 285.42 g/mol, XLogP of 3.81, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-8-carbonitrile;bicyclo[2.2.1]hepta-2,5-diene is sourced from PubChem (CID 160516082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).