2-(3-ethyl-1,4-dithian-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione

C15H22N2S3 — CID 106478608

IUPAC2-(3-ethyl-1,4-dithian-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
SMILESCCC1SCCSC1c1nc(=S)c2c([nH]1)CCCCC2
InChIInChI=1S/C15H22N2S3/c1-2-12-13(20-9-8-19-12)14-16-11-7-5-3-4-6-10(11)15(18)17-14/h12-13H,2-9H2,1H3,(H,16,17,18)
InChIKeyMDRIUFPNMRKKCN-UHFFFAOYSA-N
MW326.56 g/mol
LogP4.71
Rot. Bonds2

About 2-(3-ethyl-1,4-dithian-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione

2-(3-ethyl-1,4-dithian-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione (PubChem CID 106478608) has the molecular formula C15H22N2S3 and a molecular weight of 326.56 g/mol. Its IUPAC name is 2-(3-ethyl-1,4-dithian-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(3-ethyl-1,4-dithian-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
PubChem CID106478608
Molecular FormulaC15H22N2S3
Molecular Weight326.56 g/mol
Exact Mass326.09
IUPAC Name2-(3-ethyl-1,4-dithian-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
SMILESCCC1SCCSC1c1nc(=S)c2c([nH]1)CCCCC2
InChIInChI=1S/C15H22N2S3/c1-2-12-13(20-9-8-19-12)14-16-11-7-5-3-4-6-10(11)15(18)17-14/h12-13H,2-9H2,1H3,(H,16,17,18)
InChIKeyMDRIUFPNMRKKCN-UHFFFAOYSA-N
XLogP4.71
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
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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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-1,4-dithian-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The IUPAC name of 2-(3-ethyl-1,4-dithian-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione (CID 106478608) is 2-(3-ethyl-1,4-dithian-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione.
What is the SMILES notation for 2-(3-ethyl-1,4-dithian-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The canonical SMILES for 2-(3-ethyl-1,4-dithian-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione is CCC1SCCSC1c1nc(=S)c2c([nH]1)CCCCC2.
What is the InChIKey of 2-(3-ethyl-1,4-dithian-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The InChIKey is MDRIUFPNMRKKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2S3/c1-2-12-13(20-9-8-19-12)14-16-11-7-5-3-4-6-10(11)15(18)17-14/h12-13H,2-9H2,1H3,(H,16,17,18).
What are the key properties of 2-(3-ethyl-1,4-dithian-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
2-(3-ethyl-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, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-1,4-dithian-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione is sourced from PubChem (CID 106478608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).