2-(butan-2-ylsulfanylmethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione

C14H22N2S2 — CID 106478817

IUPAC2-(butan-2-ylsulfanylmethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
SMILESCCC(C)SCc1nc(=S)c2c([nH]1)CCCCC2
InChIInChI=1S/C14H22N2S2/c1-3-10(2)18-9-13-15-12-8-6-4-5-7-11(12)14(17)16-13/h10H,3-9H2,1-2H3,(H,15,16,17)
InChIKeyUMLKKNWLZBCKHK-UHFFFAOYSA-N
MW282.48 g/mol
LogP4.44
Rot. Bonds4

About 2-(butan-2-ylsulfanylmethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione

2-(butan-2-ylsulfanylmethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione (PubChem CID 106478817) has the molecular formula C14H22N2S2 and a molecular weight of 282.48 g/mol. Its IUPAC name is 2-(butan-2-ylsulfanylmethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(butan-2-ylsulfanylmethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
PubChem CID106478817
Molecular FormulaC14H22N2S2
Molecular Weight282.48 g/mol
Exact Mass282.12
IUPAC Name2-(butan-2-ylsulfanylmethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
SMILESCCC(C)SCc1nc(=S)c2c([nH]1)CCCCC2
InChIInChI=1S/C14H22N2S2/c1-3-10(2)18-9-13-15-12-8-6-4-5-7-11(12)14(17)16-13/h10H,3-9H2,1-2H3,(H,15,16,17)
InChIKeyUMLKKNWLZBCKHK-UHFFFAOYSA-N
XLogP4.44
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.48
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(butan-2-ylsulfanylmethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The IUPAC name of 2-(butan-2-ylsulfanylmethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione (CID 106478817) is 2-(butan-2-ylsulfanylmethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione.
What is the SMILES notation for 2-(butan-2-ylsulfanylmethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The canonical SMILES for 2-(butan-2-ylsulfanylmethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione is CCC(C)SCc1nc(=S)c2c([nH]1)CCCCC2.
What is the InChIKey of 2-(butan-2-ylsulfanylmethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The InChIKey is UMLKKNWLZBCKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S2/c1-3-10(2)18-9-13-15-12-8-6-4-5-7-11(12)14(17)16-13/h10H,3-9H2,1-2H3,(H,15,16,17).
What are the key properties of 2-(butan-2-ylsulfanylmethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
2-(butan-2-ylsulfanylmethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione has a molecular weight of 282.48 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-ylsulfanylmethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione is sourced from PubChem (CID 106478817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).