1,4-di(propan-2-yl)-5,6,8,9-tetrahydrothiepino[4,5-d]pyridazine

C14H22N2S — CID 177071123

IUPAC1,4-di(propan-2-yl)-5,6,8,9-tetrahydrothiepino[4,5-d]pyridazine
SMILESCC(C)c1nnc(C(C)C)c2c1CCSCC2
InChIInChI=1S/C14H22N2S/c1-9(2)13-11-5-7-17-8-6-12(11)14(10(3)4)16-15-13/h9-10H,5-8H2,1-4H3
InChIKeyFQZSPRSTSWAVKX-UHFFFAOYSA-N
MW250.41 g/mol
LogP3.56
Rot. Bonds2

About 1,4-di(propan-2-yl)-5,6,8,9-tetrahydrothiepino[4,5-d]pyridazine

1,4-di(propan-2-yl)-5,6,8,9-tetrahydrothiepino[4,5-d]pyridazine (PubChem CID 177071123) has the molecular formula C14H22N2S and a molecular weight of 250.41 g/mol. Its IUPAC name is 1,4-di(propan-2-yl)-5,6,8,9-tetrahydrothiepino[4,5-d]pyridazine.

Molecular Properties

Compound Name1,4-di(propan-2-yl)-5,6,8,9-tetrahydrothiepino[4,5-d]pyridazine
PubChem CID177071123
Molecular FormulaC14H22N2S
Molecular Weight250.41 g/mol
Exact Mass250.15
IUPAC Name1,4-di(propan-2-yl)-5,6,8,9-tetrahydrothiepino[4,5-d]pyridazine
SMILESCC(C)c1nnc(C(C)C)c2c1CCSCC2
InChIInChI=1S/C14H22N2S/c1-9(2)13-11-5-7-17-8-6-12(11)14(10(3)4)16-15-13/h9-10H,5-8H2,1-4H3
InChIKeyFQZSPRSTSWAVKX-UHFFFAOYSA-N
XLogP3.56
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,4-di(propan-2-yl)-5,6,8,9-tetrahydrothiepino[4,5-d]pyridazine?
The IUPAC name of 1,4-di(propan-2-yl)-5,6,8,9-tetrahydrothiepino[4,5-d]pyridazine (CID 177071123) is 1,4-di(propan-2-yl)-5,6,8,9-tetrahydrothiepino[4,5-d]pyridazine.
What is the SMILES notation for 1,4-di(propan-2-yl)-5,6,8,9-tetrahydrothiepino[4,5-d]pyridazine?
The canonical SMILES for 1,4-di(propan-2-yl)-5,6,8,9-tetrahydrothiepino[4,5-d]pyridazine is CC(C)c1nnc(C(C)C)c2c1CCSCC2.
What is the InChIKey of 1,4-di(propan-2-yl)-5,6,8,9-tetrahydrothiepino[4,5-d]pyridazine?
The InChIKey is FQZSPRSTSWAVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S/c1-9(2)13-11-5-7-17-8-6-12(11)14(10(3)4)16-15-13/h9-10H,5-8H2,1-4H3.
What are the key properties of 1,4-di(propan-2-yl)-5,6,8,9-tetrahydrothiepino[4,5-d]pyridazine?
1,4-di(propan-2-yl)-5,6,8,9-tetrahydrothiepino[4,5-d]pyridazine has a molecular weight of 250.41 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-di(propan-2-yl)-5,6,8,9-tetrahydrothiepino[4,5-d]pyridazine is sourced from PubChem (CID 177071123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).