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

C17H21N3O3S — CID 3981890

IUPAC4-(3,4,5-trimethoxyphenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
SMILESCOc1cc(-c2[nH]c(=S)nc3c2CCCCN3)cc(OC)c1OC
InChIInChI=1S/C17H21N3O3S/c1-21-12-8-10(9-13(22-2)15(12)23-3)14-11-6-4-5-7-18-16(11)20-17(24)19-14/h8-9H,4-7H2,1-3H3,(H2,18,19,20,24)
InChIKeyHYLROVUVMLVKAR-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.58
Rot. Bonds4

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

4-(3,4,5-trimethoxyphenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione (PubChem CID 3981890) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 4-(3,4,5-trimethoxyphenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione.

Molecular Properties

Compound Name4-(3,4,5-trimethoxyphenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
PubChem CID3981890
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name4-(3,4,5-trimethoxyphenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
SMILESCOc1cc(-c2[nH]c(=S)nc3c2CCCCN3)cc(OC)c1OC
InChIInChI=1S/C17H21N3O3S/c1-21-12-8-10(9-13(22-2)15(12)23-3)14-11-6-4-5-7-18-16(11)20-17(24)19-14/h8-9H,4-7H2,1-3H3,(H2,18,19,20,24)
InChIKeyHYLROVUVMLVKAR-UHFFFAOYSA-N
XLogP3.58
TPSA68.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3,4,5-trimethoxyphenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione?
The IUPAC name of 4-(3,4,5-trimethoxyphenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione (CID 3981890) is 4-(3,4,5-trimethoxyphenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione.
What is the SMILES notation for 4-(3,4,5-trimethoxyphenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione?
The canonical SMILES for 4-(3,4,5-trimethoxyphenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione is COc1cc(-c2[nH]c(=S)nc3c2CCCCN3)cc(OC)c1OC.
What is the InChIKey of 4-(3,4,5-trimethoxyphenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione?
The InChIKey is HYLROVUVMLVKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-21-12-8-10(9-13(22-2)15(12)23-3)14-11-6-4-5-7-18-16(11)20-17(24)19-14/h8-9H,4-7H2,1-3H3,(H2,18,19,20,24).
What are the key properties of 4-(3,4,5-trimethoxyphenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione?
4-(3,4,5-trimethoxyphenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione has a molecular weight of 347.44 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,5-trimethoxyphenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione is sourced from PubChem (CID 3981890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).