4-(methylaminomethyl)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepine-2-thione

C10H16N4S — CID 83871686

IUPAC4-(methylaminomethyl)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepine-2-thione
SMILESCNCc1nc(=S)[nH]c2c1CCNCC2
InChIInChI=1S/C10H16N4S/c1-11-6-9-7-2-4-12-5-3-8(7)13-10(15)14-9/h11-12H,2-6H2,1H3,(H,13,14,15)
InChIKeyKMQWVXWLYLONBS-UHFFFAOYSA-N
MW224.33 g/mol
LogP0.55
Rot. Bonds2

About 4-(methylaminomethyl)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepine-2-thione

4-(methylaminomethyl)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepine-2-thione (PubChem CID 83871686) has the molecular formula C10H16N4S and a molecular weight of 224.33 g/mol. Its IUPAC name is 4-(methylaminomethyl)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepine-2-thione.

Molecular Properties

Compound Name4-(methylaminomethyl)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepine-2-thione
PubChem CID83871686
Molecular FormulaC10H16N4S
Molecular Weight224.33 g/mol
Exact Mass224.11
IUPAC Name4-(methylaminomethyl)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepine-2-thione
SMILESCNCc1nc(=S)[nH]c2c1CCNCC2
InChIInChI=1S/C10H16N4S/c1-11-6-9-7-2-4-12-5-3-8(7)13-10(15)14-9/h11-12H,2-6H2,1H3,(H,13,14,15)
InChIKeyKMQWVXWLYLONBS-UHFFFAOYSA-N
XLogP0.55
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(methylaminomethyl)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepine-2-thione?
The IUPAC name of 4-(methylaminomethyl)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepine-2-thione (CID 83871686) is 4-(methylaminomethyl)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepine-2-thione.
What is the SMILES notation for 4-(methylaminomethyl)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepine-2-thione?
The canonical SMILES for 4-(methylaminomethyl)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepine-2-thione is CNCc1nc(=S)[nH]c2c1CCNCC2.
What is the InChIKey of 4-(methylaminomethyl)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepine-2-thione?
The InChIKey is KMQWVXWLYLONBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4S/c1-11-6-9-7-2-4-12-5-3-8(7)13-10(15)14-9/h11-12H,2-6H2,1H3,(H,13,14,15).
What are the key properties of 4-(methylaminomethyl)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepine-2-thione?
4-(methylaminomethyl)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepine-2-thione has a molecular weight of 224.33 g/mol, XLogP of 0.55, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylaminomethyl)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepine-2-thione is sourced from PubChem (CID 83871686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).