O-(5,6,7,8-tetrahydronaphthalen-2-yl) N-(6-methoxy-2-pyridinyl)-N-methylcarbamothioate

C18H20N2O2S — CID 3936

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IUPACO-(5,6,7,8-tetrahydronaphthalen-2-yl) N-(6-methoxy-2-pyridinyl)-N-methylcarbamothioate
SMILESCOc1cccc(N(C)C(=S)Oc2ccc3c(c2)CCCC3)n1
InChIInChI=1S/C18H20N2O2S/c1-20(16-8-5-9-17(19-16)21-2)18(23)22-15-11-10-13-6-3-4-7-14(13)12-15/h5,8-12H,3-4,6-7H2,1-2H3
InChIKeyVPHPQNGOVQYUMG-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.77
Rot. Bonds3

About O-(5,6,7,8-tetrahydronaphthalen-2-yl) N-(6-methoxy-2-pyridinyl)-N-methylcarbamothioate

O-(5,6,7,8-tetrahydronaphthalen-2-yl) N-(6-methoxy-2-pyridinyl)-N-methylcarbamothioate (PubChem CID 3936) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is O-(5,6,7,8-tetrahydronaphthalen-2-yl) N-(6-methoxy-2-pyridinyl)-N-methylcarbamothioate.

Molecular Properties

Compound NameO-(5,6,7,8-tetrahydronaphthalen-2-yl) N-(6-methoxy-2-pyridinyl)-N-methylcarbamothioate
PubChem CID3936
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC NameO-(5,6,7,8-tetrahydronaphthalen-2-yl) N-(6-methoxy-2-pyridinyl)-N-methylcarbamothioate
SMILESCOc1cccc(N(C)C(=S)Oc2ccc3c(c2)CCCC3)n1
InChIInChI=1S/C18H20N2O2S/c1-20(16-8-5-9-17(19-16)21-2)18(23)22-15-11-10-13-6-3-4-7-14(13)12-15/h5,8-12H,3-4,6-7H2,1-2H3
InChIKeyVPHPQNGOVQYUMG-UHFFFAOYSA-N
XLogP3.77
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Pyributicarb
CID 93486
1-(2-(7-Methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)ethyl)-4-(pyridine-2-yl)piperazine
CID 10948133
1-[3-(7-Methoxy-3,4-dihydro-naphthalen-1-yl)-propyl]-4-pyridin-2-yl-piperazine
CID 10248164
1-[3-(5-Methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)-propyl]-4-pyridin-2-yl-piperazine
CID 10248163
1-[3-(7-Methoxy-1,2,3,4-tetrahydro-naphthalen-1-yl)-propyl]-4-pyridin-2-yl-piperazine
CID 10090269
1-((6-Methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl)-4-(pyridin-2-yl)piperazine
CID 11002234
1-[3-(6-Methoxy-3,4-dihydro-naphthalen-1-yl)-propyl]-4-pyridin-2-yl-piperazine
CID 44265483
6,7-dimethoxy-2-pyridin-2-yl-3,4-dihydro-1H-isoquinoline
CID 47100862
6,7-dimethoxy-3-N,3-N-dimethylisoquinoline-1,3-diamine
CID 14068971
6,7-Dimethoxy-3-piperidin-1-ylisoquinolin-1-amine
CID 14068969
3-(4-methoxyphenyl)-N-methylisoquinolin-1-amine
CID 22503663
Piritetrate
CID 145908

Frequently Asked Questions

What is the IUPAC name of O-(5,6,7,8-tetrahydronaphthalen-2-yl) N-(6-methoxy-2-pyridinyl)-N-methylcarbamothioate?
The IUPAC name of O-(5,6,7,8-tetrahydronaphthalen-2-yl) N-(6-methoxy-2-pyridinyl)-N-methylcarbamothioate (CID 3936) is O-(5,6,7,8-tetrahydronaphthalen-2-yl) N-(6-methoxy-2-pyridinyl)-N-methylcarbamothioate.
What is the SMILES notation for O-(5,6,7,8-tetrahydronaphthalen-2-yl) N-(6-methoxy-2-pyridinyl)-N-methylcarbamothioate?
The canonical SMILES for O-(5,6,7,8-tetrahydronaphthalen-2-yl) N-(6-methoxy-2-pyridinyl)-N-methylcarbamothioate is COc1cccc(N(C)C(=S)Oc2ccc3c(c2)CCCC3)n1.
What is the InChIKey of O-(5,6,7,8-tetrahydronaphthalen-2-yl) N-(6-methoxy-2-pyridinyl)-N-methylcarbamothioate?
The InChIKey is VPHPQNGOVQYUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-20(16-8-5-9-17(19-16)21-2)18(23)22-15-11-10-13-6-3-4-7-14(13)12-15/h5,8-12H,3-4,6-7H2,1-2H3.
What are the key properties of O-(5,6,7,8-tetrahydronaphthalen-2-yl) N-(6-methoxy-2-pyridinyl)-N-methylcarbamothioate?
O-(5,6,7,8-tetrahydronaphthalen-2-yl) N-(6-methoxy-2-pyridinyl)-N-methylcarbamothioate has a molecular weight of 328.44 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-(5,6,7,8-tetrahydronaphthalen-2-yl) N-(6-methoxy-2-pyridinyl)-N-methylcarbamothioate is sourced from PubChem (CID 3936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).