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

C13H18N2S3 — CID 106478821

IUPAC2-(1,4-dithian-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
SMILESS=c1nc(C2CSCCS2)[nH]c2c1CCCCC2
InChIInChI=1S/C13H18N2S3/c16-13-9-4-2-1-3-5-10(9)14-12(15-13)11-8-17-6-7-18-11/h11H,1-8H2,(H,14,15,16)
InChIKeyWJSMSNQTCXFXAF-UHFFFAOYSA-N
MW298.50 g/mol
LogP3.93
Rot. Bonds1

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

2-(1,4-dithian-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione (PubChem CID 106478821) has the molecular formula C13H18N2S3 and a molecular weight of 298.50 g/mol. Its IUPAC name is 2-(1,4-dithian-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1,4-dithian-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
PubChem CID106478821
Molecular FormulaC13H18N2S3
Molecular Weight298.50 g/mol
Exact Mass298.06
IUPAC Name2-(1,4-dithian-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
SMILESS=c1nc(C2CSCCS2)[nH]c2c1CCCCC2
InChIInChI=1S/C13H18N2S3/c16-13-9-4-2-1-3-5-10(9)14-12(15-13)11-8-17-6-7-18-11/h11H,1-8H2,(H,14,15,16)
InChIKeyWJSMSNQTCXFXAF-UHFFFAOYSA-N
XLogP3.93
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.50
LogP ≤ 53.93
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-(1,4-dithian-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The IUPAC name of 2-(1,4-dithian-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione (CID 106478821) is 2-(1,4-dithian-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione.
What is the SMILES notation for 2-(1,4-dithian-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The canonical SMILES for 2-(1,4-dithian-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione is S=c1nc(C2CSCCS2)[nH]c2c1CCCCC2.
What is the InChIKey of 2-(1,4-dithian-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The InChIKey is WJSMSNQTCXFXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2S3/c16-13-9-4-2-1-3-5-10(9)14-12(15-13)11-8-17-6-7-18-11/h11H,1-8H2,(H,14,15,16).
What are the key properties of 2-(1,4-dithian-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
2-(1,4-dithian-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione has a molecular weight of 298.50 g/mol, XLogP of 3.93, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dithian-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione is sourced from PubChem (CID 106478821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).