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

C10H15N3S — CID 3306551

IUPAC4-ethyl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
SMILESCCc1[nH]c(=S)nc2c1CCCCN2
InChIInChI=1S/C10H15N3S/c1-2-8-7-5-3-4-6-11-9(7)13-10(14)12-8/h2-6H2,1H3,(H2,11,12,13,14)
InChIKeyZSAMXIZXKQCPHF-UHFFFAOYSA-N
MW209.32 g/mol
LogP2.45
Rot. Bonds1

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

4-ethyl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione (PubChem CID 3306551) has the molecular formula C10H15N3S and a molecular weight of 209.32 g/mol. Its IUPAC name is 4-ethyl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione.

Molecular Properties

Compound Name4-ethyl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
PubChem CID3306551
Molecular FormulaC10H15N3S
Molecular Weight209.32 g/mol
Exact Mass209.10
IUPAC Name4-ethyl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
SMILESCCc1[nH]c(=S)nc2c1CCCCN2
InChIInChI=1S/C10H15N3S/c1-2-8-7-5-3-4-6-11-9(7)13-10(14)12-8/h2-6H2,1H3,(H2,11,12,13,14)
InChIKeyZSAMXIZXKQCPHF-UHFFFAOYSA-N
XLogP2.45
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.32
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(Methylamino)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2-thione
CID 83871383
4-(Methylamino)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-2-thione
CID 83871671
4-Ethyl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one
CID 3306550
4-(2-Ethoxyethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
CID 3389923
4-(1-Methylpiperidin-3-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
CID 3454455
4-(1-Methylpiperidin-2-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
CID 3500810
4-(1-Ethylpiperidin-4-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
CID 3606491
4-(1-Methylpiperidin-4-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
CID 3662376
4-(1-Ethylpiperidin-3-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
CID 3890344
4-Pentan-3-yl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
CID 3891145
4-(2-Methylsulfanylethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
CID 3906145
4-Butyl-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
CID 4022870

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione?
The IUPAC name of 4-ethyl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione (CID 3306551) is 4-ethyl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione.
What is the SMILES notation for 4-ethyl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione?
The canonical SMILES for 4-ethyl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione is CCc1[nH]c(=S)nc2c1CCCCN2.
What is the InChIKey of 4-ethyl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione?
The InChIKey is ZSAMXIZXKQCPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3S/c1-2-8-7-5-3-4-6-11-9(7)13-10(14)12-8/h2-6H2,1H3,(H2,11,12,13,14).
What are the key properties of 4-ethyl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione?
4-ethyl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione has a molecular weight of 209.32 g/mol, XLogP of 2.45, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione is sourced from PubChem (CID 3306551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).