7,7-dimethyl-2-sulfanylidene-4-(1,3-thiazol-5-yl)-1,3,4,5,6,8-hexahydroquinoline-3-carbonitrile

C15H17N3S2 — CID 118210900

IUPAC7,7-dimethyl-2-sulfanylidene-4-(1,3-thiazol-5-yl)-1,3,4,5,6,8-hexahydroquinoline-3-carbonitrile
SMILESCC1(C)CCC2=C(C1)NC(=S)C(C#N)C2c1cncs1
InChIInChI=1S/C15H17N3S2/c1-15(2)4-3-9-11(5-15)18-14(19)10(6-16)13(9)12-7-17-8-20-12/h7-8,10,13H,3-5H2,1-2H3,(H,18,19)
InChIKeyJGUVQPRUCYQKRG-UHFFFAOYSA-N
MW303.46 g/mol
LogP3.76
Rot. Bonds1

About 7,7-dimethyl-2-sulfanylidene-4-(1,3-thiazol-5-yl)-1,3,4,5,6,8-hexahydroquinoline-3-carbonitrile

7,7-dimethyl-2-sulfanylidene-4-(1,3-thiazol-5-yl)-1,3,4,5,6,8-hexahydroquinoline-3-carbonitrile (PubChem CID 118210900) has the molecular formula C15H17N3S2 and a molecular weight of 303.46 g/mol. Its IUPAC name is 7,7-dimethyl-2-sulfanylidene-4-(1,3-thiazol-5-yl)-1,3,4,5,6,8-hexahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name7,7-dimethyl-2-sulfanylidene-4-(1,3-thiazol-5-yl)-1,3,4,5,6,8-hexahydroquinoline-3-carbonitrile
PubChem CID118210900
Molecular FormulaC15H17N3S2
Molecular Weight303.46 g/mol
Exact Mass303.09
IUPAC Name7,7-dimethyl-2-sulfanylidene-4-(1,3-thiazol-5-yl)-1,3,4,5,6,8-hexahydroquinoline-3-carbonitrile
SMILESCC1(C)CCC2=C(C1)NC(=S)C(C#N)C2c1cncs1
InChIInChI=1S/C15H17N3S2/c1-15(2)4-3-9-11(5-15)18-14(19)10(6-16)13(9)12-7-17-8-20-12/h7-8,10,13H,3-5H2,1-2H3,(H,18,19)
InChIKeyJGUVQPRUCYQKRG-UHFFFAOYSA-N
XLogP3.76
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.46
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-2-sulfanylidene-4-(1,3-thiazol-5-yl)-1,3,4,5,6,8-hexahydroquinoline-3-carbonitrile?
The IUPAC name of 7,7-dimethyl-2-sulfanylidene-4-(1,3-thiazol-5-yl)-1,3,4,5,6,8-hexahydroquinoline-3-carbonitrile (CID 118210900) is 7,7-dimethyl-2-sulfanylidene-4-(1,3-thiazol-5-yl)-1,3,4,5,6,8-hexahydroquinoline-3-carbonitrile.
What is the SMILES notation for 7,7-dimethyl-2-sulfanylidene-4-(1,3-thiazol-5-yl)-1,3,4,5,6,8-hexahydroquinoline-3-carbonitrile?
The canonical SMILES for 7,7-dimethyl-2-sulfanylidene-4-(1,3-thiazol-5-yl)-1,3,4,5,6,8-hexahydroquinoline-3-carbonitrile is CC1(C)CCC2=C(C1)NC(=S)C(C#N)C2c1cncs1.
What is the InChIKey of 7,7-dimethyl-2-sulfanylidene-4-(1,3-thiazol-5-yl)-1,3,4,5,6,8-hexahydroquinoline-3-carbonitrile?
The InChIKey is JGUVQPRUCYQKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3S2/c1-15(2)4-3-9-11(5-15)18-14(19)10(6-16)13(9)12-7-17-8-20-12/h7-8,10,13H,3-5H2,1-2H3,(H,18,19).
What are the key properties of 7,7-dimethyl-2-sulfanylidene-4-(1,3-thiazol-5-yl)-1,3,4,5,6,8-hexahydroquinoline-3-carbonitrile?
7,7-dimethyl-2-sulfanylidene-4-(1,3-thiazol-5-yl)-1,3,4,5,6,8-hexahydroquinoline-3-carbonitrile has a molecular weight of 303.46 g/mol, XLogP of 3.76, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-2-sulfanylidene-4-(1,3-thiazol-5-yl)-1,3,4,5,6,8-hexahydroquinoline-3-carbonitrile is sourced from PubChem (CID 118210900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).