2-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-6-amino-1H-1,3,5-triazine-4-thione

C14H14N4S — CID 83241113

IUPAC2-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-6-amino-1H-1,3,5-triazine-4-thione
SMILESNc1nc(=S)nc(C2C3CCc4ccccc4C32)[nH]1
InChIInChI=1S/C14H14N4S/c15-13-16-12(17-14(19)18-13)11-9-6-5-7-3-1-2-4-8(7)10(9)11/h1-4,9-11H,5-6H2,(H3,15,16,17,18,19)
InChIKeyMNKGGBRKSIQVOK-UHFFFAOYSA-N
MW270.36 g/mol
LogP2.56
Rot. Bonds1

About 2-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-6-amino-1H-1,3,5-triazine-4-thione

2-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-6-amino-1H-1,3,5-triazine-4-thione (PubChem CID 83241113) has the molecular formula C14H14N4S and a molecular weight of 270.36 g/mol. Its IUPAC name is 2-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-6-amino-1H-1,3,5-triazine-4-thione.

Molecular Properties

Compound Name2-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-6-amino-1H-1,3,5-triazine-4-thione
PubChem CID83241113
Molecular FormulaC14H14N4S
Molecular Weight270.36 g/mol
Exact Mass270.09
IUPAC Name2-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-6-amino-1H-1,3,5-triazine-4-thione
SMILESNc1nc(=S)nc(C2C3CCc4ccccc4C32)[nH]1
InChIInChI=1S/C14H14N4S/c15-13-16-12(17-14(19)18-13)11-9-6-5-7-3-1-2-4-8(7)10(9)11/h1-4,9-11H,5-6H2,(H3,15,16,17,18,19)
InChIKeyMNKGGBRKSIQVOK-UHFFFAOYSA-N
XLogP2.56
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 52.56
H-Bond Donors ≤ 52
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 2-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-6-amino-1H-1,3,5-triazine-4-thione?
The IUPAC name of 2-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-6-amino-1H-1,3,5-triazine-4-thione (CID 83241113) is 2-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-6-amino-1H-1,3,5-triazine-4-thione.
What is the SMILES notation for 2-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-6-amino-1H-1,3,5-triazine-4-thione?
The canonical SMILES for 2-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-6-amino-1H-1,3,5-triazine-4-thione is Nc1nc(=S)nc(C2C3CCc4ccccc4C32)[nH]1.
What is the InChIKey of 2-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-6-amino-1H-1,3,5-triazine-4-thione?
The InChIKey is MNKGGBRKSIQVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4S/c15-13-16-12(17-14(19)18-13)11-9-6-5-7-3-1-2-4-8(7)10(9)11/h1-4,9-11H,5-6H2,(H3,15,16,17,18,19).
What are the key properties of 2-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-6-amino-1H-1,3,5-triazine-4-thione?
2-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-6-amino-1H-1,3,5-triazine-4-thione has a molecular weight of 270.36 g/mol, XLogP of 2.56, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-6-amino-1H-1,3,5-triazine-4-thione is sourced from PubChem (CID 83241113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).