1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-2,4-dithione

C9H12N2S2 — CID 155327499

IUPAC1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-2,4-dithione
SMILESS=c1[nH]c2c(c(=S)[nH]1)CCCCC2
InChIInChI=1S/C9H12N2S2/c12-8-6-4-2-1-3-5-7(6)10-9(13)11-8/h1-5H2,(H2,10,11,12,13)
InChIKeyLFLIBUHHULQOSW-UHFFFAOYSA-N
MW212.34 g/mol
LogP3.07
Rot. Bonds

About 1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-2,4-dithione

1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-2,4-dithione (PubChem CID 155327499) has the molecular formula C9H12N2S2 and a molecular weight of 212.34 g/mol. Its IUPAC name is 1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-2,4-dithione.

Molecular Properties

Compound Name1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-2,4-dithione
PubChem CID155327499
Molecular FormulaC9H12N2S2
Molecular Weight212.34 g/mol
Exact Mass212.04
IUPAC Name1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-2,4-dithione
SMILESS=c1[nH]c2c(c(=S)[nH]1)CCCCC2
InChIInChI=1S/C9H12N2S2/c12-8-6-4-2-1-3-5-7(6)10-9(13)11-8/h1-5H2,(H2,10,11,12,13)
InChIKeyLFLIBUHHULQOSW-UHFFFAOYSA-N
XLogP3.07
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.34
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-2,4-dithione?
The IUPAC name of 1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-2,4-dithione (CID 155327499) is 1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-2,4-dithione.
What is the SMILES notation for 1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-2,4-dithione?
The canonical SMILES for 1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-2,4-dithione is S=c1[nH]c2c(c(=S)[nH]1)CCCCC2.
What is the InChIKey of 1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-2,4-dithione?
The InChIKey is LFLIBUHHULQOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2S2/c12-8-6-4-2-1-3-5-7(6)10-9(13)11-8/h1-5H2,(H2,10,11,12,13).
What are the key properties of 1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-2,4-dithione?
1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-2,4-dithione has a molecular weight of 212.34 g/mol, XLogP of 3.07, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-2,4-dithione is sourced from PubChem (CID 155327499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).