4-(2-methylsulfanylethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione

C11H17N3S2 — CID 3906145

IUPAC4-(2-methylsulfanylethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
SMILESCSCCc1[nH]c(=S)nc2c1CCCCN2
InChIInChI=1S/C11H17N3S2/c1-16-7-5-9-8-4-2-3-6-12-10(8)14-11(15)13-9/h2-7H2,1H3,(H2,12,13,14,15)
InChIKeyNSVXQMNKZZJIBR-UHFFFAOYSA-N
MW255.41 g/mol
LogP2.79
Rot. Bonds3

About 4-(2-methylsulfanylethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione

4-(2-methylsulfanylethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione (PubChem CID 3906145) has the molecular formula C11H17N3S2 and a molecular weight of 255.41 g/mol. Its IUPAC name is 4-(2-methylsulfanylethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione.

Molecular Properties

Compound Name4-(2-methylsulfanylethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
PubChem CID3906145
Molecular FormulaC11H17N3S2
Molecular Weight255.41 g/mol
Exact Mass255.09
IUPAC Name4-(2-methylsulfanylethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
SMILESCSCCc1[nH]c(=S)nc2c1CCCCN2
InChIInChI=1S/C11H17N3S2/c1-16-7-5-9-8-4-2-3-6-12-10(8)14-11(15)13-9/h2-7H2,1H3,(H2,12,13,14,15)
InChIKeyNSVXQMNKZZJIBR-UHFFFAOYSA-N
XLogP2.79
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.41
LogP ≤ 52.79
H-Bond Donors ≤ 52
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 4-(2-methylsulfanylethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione?
The IUPAC name of 4-(2-methylsulfanylethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione (CID 3906145) is 4-(2-methylsulfanylethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione.
What is the SMILES notation for 4-(2-methylsulfanylethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione?
The canonical SMILES for 4-(2-methylsulfanylethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione is CSCCc1[nH]c(=S)nc2c1CCCCN2.
What is the InChIKey of 4-(2-methylsulfanylethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione?
The InChIKey is NSVXQMNKZZJIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3S2/c1-16-7-5-9-8-4-2-3-6-12-10(8)14-11(15)13-9/h2-7H2,1H3,(H2,12,13,14,15).
What are the key properties of 4-(2-methylsulfanylethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione?
4-(2-methylsulfanylethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione has a molecular weight of 255.41 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylsulfanylethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione is sourced from PubChem (CID 3906145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).