2-(5,6-dimethyl-1,4-dithian-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione

C15H22N2S3 — CID 106478728

IUPAC2-(5,6-dimethyl-1,4-dithian-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
SMILESCC1SCC(c2nc(=S)c3c([nH]2)CCCCC3)SC1C
InChIInChI=1S/C15H22N2S3/c1-9-10(2)20-13(8-19-9)14-16-12-7-5-3-4-6-11(12)15(18)17-14/h9-10,13H,3-8H2,1-2H3,(H,16,17,18)
InChIKeyTYQAMRWGSSYCLY-UHFFFAOYSA-N
MW326.56 g/mol
LogP4.71
Rot. Bonds1

About 2-(5,6-dimethyl-1,4-dithian-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione

2-(5,6-dimethyl-1,4-dithian-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione (PubChem CID 106478728) has the molecular formula C15H22N2S3 and a molecular weight of 326.56 g/mol. Its IUPAC name is 2-(5,6-dimethyl-1,4-dithian-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(5,6-dimethyl-1,4-dithian-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
PubChem CID106478728
Molecular FormulaC15H22N2S3
Molecular Weight326.56 g/mol
Exact Mass326.09
IUPAC Name2-(5,6-dimethyl-1,4-dithian-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
SMILESCC1SCC(c2nc(=S)c3c([nH]2)CCCCC3)SC1C
InChIInChI=1S/C15H22N2S3/c1-9-10(2)20-13(8-19-9)14-16-12-7-5-3-4-6-11(12)15(18)17-14/h9-10,13H,3-8H2,1-2H3,(H,16,17,18)
InChIKeyTYQAMRWGSSYCLY-UHFFFAOYSA-N
XLogP4.71
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.56
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-propyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
CID 106475134
6-propan-2-yl-2-(thian-2-yl)-1H-pyrimidine-4-thione
CID 106475392
6-tert-butyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
CID 106475820
6-tert-butyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
CID 106475895
6-ethyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
CID 106476149
2-(3-ethyl-1,4-dithian-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476593
5,6-dimethyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
CID 106476670
5-ethyl-6-methyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
CID 106476835
5-ethyl-6-methyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
CID 106476917
2-(cyclohexylsulfanylmethyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476944
2-(5,6-dimethyl-1,4-dithian-2-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476963
5-ethyl-6-methyl-2-(thiolan-2-yl)-1H-pyrimidine-4-thione
CID 106477032

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethyl-1,4-dithian-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The IUPAC name of 2-(5,6-dimethyl-1,4-dithian-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione (CID 106478728) is 2-(5,6-dimethyl-1,4-dithian-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione.
What is the SMILES notation for 2-(5,6-dimethyl-1,4-dithian-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The canonical SMILES for 2-(5,6-dimethyl-1,4-dithian-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione is CC1SCC(c2nc(=S)c3c([nH]2)CCCCC3)SC1C.
What is the InChIKey of 2-(5,6-dimethyl-1,4-dithian-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The InChIKey is TYQAMRWGSSYCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2S3/c1-9-10(2)20-13(8-19-9)14-16-12-7-5-3-4-6-11(12)15(18)17-14/h9-10,13H,3-8H2,1-2H3,(H,16,17,18).
What are the key properties of 2-(5,6-dimethyl-1,4-dithian-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
2-(5,6-dimethyl-1,4-dithian-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione has a molecular weight of 326.56 g/mol, XLogP of 4.71, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethyl-1,4-dithian-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione is sourced from PubChem (CID 106478728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).