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

C13H20N2S2 — CID 106478816

IUPAC2-(propylsulfanylmethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
SMILESCCCSCc1nc(=S)c2c([nH]1)CCCCC2
InChIInChI=1S/C13H20N2S2/c1-2-8-17-9-12-14-11-7-5-3-4-6-10(11)13(16)15-12/h2-9H2,1H3,(H,14,15,16)
InChIKeyLQNQPLVWTASNBQ-UHFFFAOYSA-N
MW268.45 g/mol
LogP4.05
Rot. Bonds4

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

2-(propylsulfanylmethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione (PubChem CID 106478816) has the molecular formula C13H20N2S2 and a molecular weight of 268.45 g/mol. Its IUPAC name is 2-(propylsulfanylmethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(propylsulfanylmethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
PubChem CID106478816
Molecular FormulaC13H20N2S2
Molecular Weight268.45 g/mol
Exact Mass268.11
IUPAC Name2-(propylsulfanylmethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
SMILESCCCSCc1nc(=S)c2c([nH]1)CCCCC2
InChIInChI=1S/C13H20N2S2/c1-2-8-17-9-12-14-11-7-5-3-4-6-10(11)13(16)15-12/h2-9H2,1H3,(H,14,15,16)
InChIKeyLQNQPLVWTASNBQ-UHFFFAOYSA-N
XLogP4.05
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.45
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(propylsulfanylmethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The IUPAC name of 2-(propylsulfanylmethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione (CID 106478816) is 2-(propylsulfanylmethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione.
What is the SMILES notation for 2-(propylsulfanylmethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The canonical SMILES for 2-(propylsulfanylmethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione is CCCSCc1nc(=S)c2c([nH]1)CCCCC2.
What is the InChIKey of 2-(propylsulfanylmethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The InChIKey is LQNQPLVWTASNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S2/c1-2-8-17-9-12-14-11-7-5-3-4-6-10(11)13(16)15-12/h2-9H2,1H3,(H,14,15,16).
What are the key properties of 2-(propylsulfanylmethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
2-(propylsulfanylmethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione has a molecular weight of 268.45 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propylsulfanylmethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione is sourced from PubChem (CID 106478816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).