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

C16H19N3O2S — CID 5226070

IUPAC4-(2,3-dimethoxyphenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
SMILESCOc1cccc(-c2[nH]c(=S)nc3c2CCCCN3)c1OC
InChIInChI=1S/C16H19N3O2S/c1-20-12-8-5-7-10(14(12)21-2)13-11-6-3-4-9-17-15(11)19-16(22)18-13/h5,7-8H,3-4,6,9H2,1-2H3,(H2,17,18,19,22)
InChIKeyFXXQGZBLUNWXKA-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.57
Rot. Bonds3

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

4-(2,3-dimethoxyphenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione (PubChem CID 5226070) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is 4-(2,3-dimethoxyphenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione.

Molecular Properties

Compound Name4-(2,3-dimethoxyphenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
PubChem CID5226070
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name4-(2,3-dimethoxyphenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
SMILESCOc1cccc(-c2[nH]c(=S)nc3c2CCCCN3)c1OC
InChIInChI=1S/C16H19N3O2S/c1-20-12-8-5-7-10(14(12)21-2)13-11-6-3-4-9-17-15(11)19-16(22)18-13/h5,7-8H,3-4,6,9H2,1-2H3,(H2,17,18,19,22)
InChIKeyFXXQGZBLUNWXKA-UHFFFAOYSA-N
XLogP3.57
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(2,3-dimethoxyphenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione with MolForge

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Related Compounds

4-(4-fluorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
CID 3358925
4-(2-methoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-2-amine
CID 3686497
4-[(2-methoxyphenyl)methyl]-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
CID 4269053
4-(3,4-dichlorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
CID 5124169
1-(2,4-difluorophenyl)-3-(2,3-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4042026
4-(2,6-dichlorophenyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
CID 4602686
2-cyclopropyl-6-(2,3-dimethoxyphenyl)-5-methyl-1H-pyrimidine-4-thione
CID 106521194
1-(3,4-dichlorophenyl)-3-(2,3-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4690774
5-(2,3-dimethoxyphenyl)-2-methyl-1H-1,2,4-triazole-3-thione
CID 104602097
4-pentan-3-yl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
CID 3891145
2-(2,3-dimethoxyphenyl)-6-methoxy-1H-1,3,5-triazine-4-thione
CID 106521207
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2,3-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4545348

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethoxyphenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione?
The IUPAC name of 4-(2,3-dimethoxyphenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione (CID 5226070) is 4-(2,3-dimethoxyphenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione.
What is the SMILES notation for 4-(2,3-dimethoxyphenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione?
The canonical SMILES for 4-(2,3-dimethoxyphenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione is COc1cccc(-c2[nH]c(=S)nc3c2CCCCN3)c1OC.
What is the InChIKey of 4-(2,3-dimethoxyphenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione?
The InChIKey is FXXQGZBLUNWXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-20-12-8-5-7-10(14(12)21-2)13-11-6-3-4-9-17-15(11)19-16(22)18-13/h5,7-8H,3-4,6,9H2,1-2H3,(H2,17,18,19,22).
What are the key properties of 4-(2,3-dimethoxyphenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione?
4-(2,3-dimethoxyphenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione has a molecular weight of 317.41 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethoxyphenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione is sourced from PubChem (CID 5226070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).