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

C14H22N4S — CID 4313608

IUPAC4-(piperidin-1-ylmethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
SMILESS=c1nc2c(c(CN3CCCCC3)[nH]1)CCCCN2
InChIInChI=1S/C14H22N4S/c19-14-16-12(10-18-8-4-1-5-9-18)11-6-2-3-7-15-13(11)17-14/h1-10H2,(H2,15,16,17,19)
InChIKeyDSMPQORRYOIMPU-UHFFFAOYSA-N
MW278.42 g/mol
LogP2.87
Rot. Bonds2

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

4-(piperidin-1-ylmethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione (PubChem CID 4313608) has the molecular formula C14H22N4S and a molecular weight of 278.42 g/mol. Its IUPAC name is 4-(piperidin-1-ylmethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione.

Molecular Properties

Compound Name4-(piperidin-1-ylmethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
PubChem CID4313608
Molecular FormulaC14H22N4S
Molecular Weight278.42 g/mol
Exact Mass278.16
IUPAC Name4-(piperidin-1-ylmethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
SMILESS=c1nc2c(c(CN3CCCCC3)[nH]1)CCCCN2
InChIInChI=1S/C14H22N4S/c19-14-16-12(10-18-8-4-1-5-9-18)11-6-2-3-7-15-13(11)17-14/h1-10H2,(H2,15,16,17,19)
InChIKeyDSMPQORRYOIMPU-UHFFFAOYSA-N
XLogP2.87
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Ethyl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
CID 3306551
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-(Piperidin-1-ylmethyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
CID 3542565
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-(Piperidin-1-ylmethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one
CID 3960337
4-(1-Ethylpiperidin-2-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
CID 4201905
4-(2-Piperidin-1-ylethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
CID 4242202
4-(2-Methylpropyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
CID 4266446

Frequently Asked Questions

What is the IUPAC name of 4-(piperidin-1-ylmethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione?
The IUPAC name of 4-(piperidin-1-ylmethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione (CID 4313608) is 4-(piperidin-1-ylmethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione.
What is the SMILES notation for 4-(piperidin-1-ylmethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione?
The canonical SMILES for 4-(piperidin-1-ylmethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione is S=c1nc2c(c(CN3CCCCC3)[nH]1)CCCCN2.
What is the InChIKey of 4-(piperidin-1-ylmethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione?
The InChIKey is DSMPQORRYOIMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4S/c19-14-16-12(10-18-8-4-1-5-9-18)11-6-2-3-7-15-13(11)17-14/h1-10H2,(H2,15,16,17,19).
What are the key properties of 4-(piperidin-1-ylmethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione?
4-(piperidin-1-ylmethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione has a molecular weight of 278.42 g/mol, XLogP of 2.87, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(piperidin-1-ylmethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione is sourced from PubChem (CID 4313608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).