4-propan-2-yl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione

C11H17N3S — CID 4266624

IUPAC4-propan-2-yl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
SMILESCC(C)c1[nH]c(=S)nc2c1CCCCN2
InChIInChI=1S/C11H17N3S/c1-7(2)9-8-5-3-4-6-12-10(8)14-11(15)13-9/h7H,3-6H2,1-2H3,(H2,12,13,14,15)
InChIKeyVKMHDSDGIZMYJA-UHFFFAOYSA-N
MW223.34 g/mol
LogP3.01
Rot. Bonds1

About 4-propan-2-yl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione

4-propan-2-yl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione (PubChem CID 4266624) has the molecular formula C11H17N3S and a molecular weight of 223.34 g/mol. Its IUPAC name is 4-propan-2-yl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione.

Molecular Properties

Compound Name4-propan-2-yl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
PubChem CID4266624
Molecular FormulaC11H17N3S
Molecular Weight223.34 g/mol
Exact Mass223.11
IUPAC Name4-propan-2-yl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
SMILESCC(C)c1[nH]c(=S)nc2c1CCCCN2
InChIInChI=1S/C11H17N3S/c1-7(2)9-8-5-3-4-6-12-10(8)14-11(15)13-9/h7H,3-6H2,1-2H3,(H2,12,13,14,15)
InChIKeyVKMHDSDGIZMYJA-UHFFFAOYSA-N
XLogP3.01
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-propan-2-yl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione?
The IUPAC name of 4-propan-2-yl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione (CID 4266624) is 4-propan-2-yl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione.
What is the SMILES notation for 4-propan-2-yl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione?
The canonical SMILES for 4-propan-2-yl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione is CC(C)c1[nH]c(=S)nc2c1CCCCN2.
What is the InChIKey of 4-propan-2-yl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione?
The InChIKey is VKMHDSDGIZMYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3S/c1-7(2)9-8-5-3-4-6-12-10(8)14-11(15)13-9/h7H,3-6H2,1-2H3,(H2,12,13,14,15).
What are the key properties of 4-propan-2-yl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione?
4-propan-2-yl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione has a molecular weight of 223.34 g/mol, XLogP of 3.01, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione is sourced from PubChem (CID 4266624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).