1-[3-[4-(methylaminomethyl)cyclohexyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-4-yl]ethanol

C18H24N4OS — CID 123660368

IUPAC1-[3-[4-(methylaminomethyl)cyclohexyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-4-yl]ethanol
SMILESCNCC1CCC(n2c(C(C)O)nc3cnc4ccsc4c32)CC1
InChIInChI=1S/C18H24N4OS/c1-11(23)18-21-15-10-20-14-7-8-24-17(14)16(15)22(18)13-5-3-12(4-6-13)9-19-2/h7-8,10-13,19,23H,3-6,9H2,1-2H3
InChIKeyBGWAAHYOFJUYEU-UHFFFAOYSA-N
MW344.48 g/mol
LogP3.65
Rot. Bonds4

About 1-[3-[4-(methylaminomethyl)cyclohexyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-4-yl]ethanol

1-[3-[4-(methylaminomethyl)cyclohexyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-4-yl]ethanol (PubChem CID 123660368) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is 1-[3-[4-(methylaminomethyl)cyclohexyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-4-yl]ethanol.

Molecular Properties

Compound Name1-[3-[4-(methylaminomethyl)cyclohexyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-4-yl]ethanol
PubChem CID123660368
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name1-[3-[4-(methylaminomethyl)cyclohexyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-4-yl]ethanol
SMILESCNCC1CCC(n2c(C(C)O)nc3cnc4ccsc4c32)CC1
InChIInChI=1S/C18H24N4OS/c1-11(23)18-21-15-10-20-14-7-8-24-17(14)16(15)22(18)13-5-3-12(4-6-13)9-19-2/h7-8,10-13,19,23H,3-6,9H2,1-2H3
InChIKeyBGWAAHYOFJUYEU-UHFFFAOYSA-N
XLogP3.65
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[3-[4-(methylaminomethyl)cyclohexyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-4-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(methylaminomethyl)cyclohexyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-4-yl]ethanol?
The IUPAC name of 1-[3-[4-(methylaminomethyl)cyclohexyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-4-yl]ethanol (CID 123660368) is 1-[3-[4-(methylaminomethyl)cyclohexyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-4-yl]ethanol.
What is the SMILES notation for 1-[3-[4-(methylaminomethyl)cyclohexyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-4-yl]ethanol?
The canonical SMILES for 1-[3-[4-(methylaminomethyl)cyclohexyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-4-yl]ethanol is CNCC1CCC(n2c(C(C)O)nc3cnc4ccsc4c32)CC1.
What is the InChIKey of 1-[3-[4-(methylaminomethyl)cyclohexyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-4-yl]ethanol?
The InChIKey is BGWAAHYOFJUYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-11(23)18-21-15-10-20-14-7-8-24-17(14)16(15)22(18)13-5-3-12(4-6-13)9-19-2/h7-8,10-13,19,23H,3-6,9H2,1-2H3.
What are the key properties of 1-[3-[4-(methylaminomethyl)cyclohexyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-4-yl]ethanol?
1-[3-[4-(methylaminomethyl)cyclohexyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-4-yl]ethanol has a molecular weight of 344.48 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(methylaminomethyl)cyclohexyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-4-yl]ethanol is sourced from PubChem (CID 123660368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).