6-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)pyrimidine-4-carbothioamide

C16H17N3OS — CID 107548608

IUPAC6-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)pyrimidine-4-carbothioamide
SMILESCc1cc(C(N)=S)nc(Oc2ccc3c(c2)CCCC3)n1
InChIInChI=1S/C16H17N3OS/c1-10-8-14(15(17)21)19-16(18-10)20-13-7-6-11-4-2-3-5-12(11)9-13/h6-9H,2-5H2,1H3,(H2,17,21)
InChIKeyXEZPYPMGGXODBY-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.09
Rot. Bonds3

About 6-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)pyrimidine-4-carbothioamide

6-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)pyrimidine-4-carbothioamide (PubChem CID 107548608) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 6-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)pyrimidine-4-carbothioamide.

Molecular Properties

Compound Name6-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)pyrimidine-4-carbothioamide
PubChem CID107548608
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name6-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)pyrimidine-4-carbothioamide
SMILESCc1cc(C(N)=S)nc(Oc2ccc3c(c2)CCCC3)n1
InChIInChI=1S/C16H17N3OS/c1-10-8-14(15(17)21)19-16(18-10)20-13-7-6-11-4-2-3-5-12(11)9-13/h6-9H,2-5H2,1H3,(H2,17,21)
InChIKeyXEZPYPMGGXODBY-UHFFFAOYSA-N
XLogP3.09
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.09
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 6-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)pyrimidine-4-carbothioamide?
The IUPAC name of 6-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)pyrimidine-4-carbothioamide (CID 107548608) is 6-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)pyrimidine-4-carbothioamide.
What is the SMILES notation for 6-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)pyrimidine-4-carbothioamide?
The canonical SMILES for 6-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)pyrimidine-4-carbothioamide is Cc1cc(C(N)=S)nc(Oc2ccc3c(c2)CCCC3)n1.
What is the InChIKey of 6-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)pyrimidine-4-carbothioamide?
The InChIKey is XEZPYPMGGXODBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-10-8-14(15(17)21)19-16(18-10)20-13-7-6-11-4-2-3-5-12(11)9-13/h6-9H,2-5H2,1H3,(H2,17,21).
What are the key properties of 6-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)pyrimidine-4-carbothioamide?
6-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)pyrimidine-4-carbothioamide has a molecular weight of 299.40 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)pyrimidine-4-carbothioamide is sourced from PubChem (CID 107548608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).