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

C12H19N3S — CID 4266446

IUPAC4-(2-methylpropyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
SMILESCC(C)Cc1[nH]c(=S)nc2c1CCCCN2
InChIInChI=1S/C12H19N3S/c1-8(2)7-10-9-5-3-4-6-13-11(9)15-12(16)14-10/h8H,3-7H2,1-2H3,(H2,13,14,15,16)
InChIKeyLCEJRSPNYGIEHH-UHFFFAOYSA-N
MW237.37 g/mol
LogP3.09
Rot. Bonds2

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

4-(2-methylpropyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione (PubChem CID 4266446) has the molecular formula C12H19N3S and a molecular weight of 237.37 g/mol. Its IUPAC name is 4-(2-methylpropyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione.

Molecular Properties

Compound Name4-(2-methylpropyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
PubChem CID4266446
Molecular FormulaC12H19N3S
Molecular Weight237.37 g/mol
Exact Mass237.13
IUPAC Name4-(2-methylpropyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
SMILESCC(C)Cc1[nH]c(=S)nc2c1CCCCN2
InChIInChI=1S/C12H19N3S/c1-8(2)7-10-9-5-3-4-6-13-11(9)15-12(16)14-10/h8H,3-7H2,1-2H3,(H2,13,14,15,16)
InChIKeyLCEJRSPNYGIEHH-UHFFFAOYSA-N
XLogP3.09
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(Methylamino)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-2-thione
CID 83871671
4-Pentan-3-yl-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
CID 3297399
4-Ethyl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
CID 3306551
4-(2-Ethoxyethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
CID 3389923
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-Pentan-3-yl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one
CID 3570185
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-(2-Methylsulfanylethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
CID 3906145

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione?
The IUPAC name of 4-(2-methylpropyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione (CID 4266446) is 4-(2-methylpropyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione.
What is the SMILES notation for 4-(2-methylpropyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione?
The canonical SMILES for 4-(2-methylpropyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione is CC(C)Cc1[nH]c(=S)nc2c1CCCCN2.
What is the InChIKey of 4-(2-methylpropyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione?
The InChIKey is LCEJRSPNYGIEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3S/c1-8(2)7-10-9-5-3-4-6-13-11(9)15-12(16)14-10/h8H,3-7H2,1-2H3,(H2,13,14,15,16).
What are the key properties of 4-(2-methylpropyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione?
4-(2-methylpropyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione has a molecular weight of 237.37 g/mol, XLogP of 3.09, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione is sourced from PubChem (CID 4266446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).