4-(1-methylpiperidin-3-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione

C14H22N4S — CID 3454455

IUPAC4-(1-methylpiperidin-3-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
SMILESCN1CCCC(c2[nH]c(=S)nc3c2CCCCN3)C1
InChIInChI=1S/C14H22N4S/c1-18-8-4-5-10(9-18)12-11-6-2-3-7-15-13(11)17-14(19)16-12/h10H,2-9H2,1H3,(H2,15,16,17,19)
InChIKeyXETMQGLRNUMNMV-UHFFFAOYSA-N
MW278.42 g/mol
LogP2.70
Rot. Bonds1

About 4-(1-methylpiperidin-3-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione

4-(1-methylpiperidin-3-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione (PubChem CID 3454455) has the molecular formula C14H22N4S and a molecular weight of 278.42 g/mol. Its IUPAC name is 4-(1-methylpiperidin-3-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione.

Molecular Properties

Compound Name4-(1-methylpiperidin-3-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
PubChem CID3454455
Molecular FormulaC14H22N4S
Molecular Weight278.42 g/mol
Exact Mass278.16
IUPAC Name4-(1-methylpiperidin-3-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
SMILESCN1CCCC(c2[nH]c(=S)nc3c2CCCCN3)C1
InChIInChI=1S/C14H22N4S/c1-18-8-4-5-10(9-18)12-11-6-2-3-7-15-13(11)17-14(19)16-12/h10H,2-9H2,1H3,(H2,15,16,17,19)
InChIKeyXETMQGLRNUMNMV-UHFFFAOYSA-N
XLogP2.70
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(1-methylpiperidin-3-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione with MolForge

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Related Compounds

4-(1-Methylpiperidin-3-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one
CID 3304687
4-Ethyl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
CID 3306551
4-(1-Methylpiperidin-2-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
CID 3500810
4-(1-Methylpiperidin-3-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
CID 3504385
4-(1-Ethylpiperidin-3-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
CID 3504388
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-(1-Methylpiperidin-4-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
CID 3964110
4-(1-Ethylpiperidin-3-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one
CID 3972999
4-(2-Piperidin-1-ylethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
CID 4242202

Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpiperidin-3-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione?
The IUPAC name of 4-(1-methylpiperidin-3-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione (CID 3454455) is 4-(1-methylpiperidin-3-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione.
What is the SMILES notation for 4-(1-methylpiperidin-3-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione?
The canonical SMILES for 4-(1-methylpiperidin-3-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione is CN1CCCC(c2[nH]c(=S)nc3c2CCCCN3)C1.
What is the InChIKey of 4-(1-methylpiperidin-3-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione?
The InChIKey is XETMQGLRNUMNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4S/c1-18-8-4-5-10(9-18)12-11-6-2-3-7-15-13(11)17-14(19)16-12/h10H,2-9H2,1H3,(H2,15,16,17,19).
What are the key properties of 4-(1-methylpiperidin-3-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione?
4-(1-methylpiperidin-3-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione has a molecular weight of 278.42 g/mol, XLogP of 2.70, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpiperidin-3-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione is sourced from PubChem (CID 3454455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).