N-cyclododecyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;hydrochloride

C23H36ClN3S — CID 44636201

About N-cyclododecyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;hydrochloride

N-cyclododecyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;hydrochloride (PubChem CID 44636201) has the molecular formula C23H36ClN3S and a molecular weight of 422.08 g/mol. Its IUPAC name is N-cyclododecyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;hydrochloride.

Molecular Properties

• Compound Name: N-cyclododecyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;hydrochloride
• PubChem CID: 44636201
• Molecular Formula: C23H36ClN3S
• Molecular Weight: 422.08 g/mol
• Exact Mass: 421.23
• IUPAC Name: N-cyclododecyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;hydrochloride
• SMILES: CC1CCc2c(sc3ncnc(NC4CCCCCCCCCCC4)c23)C1.Cl
• InChI: InChI=1S/C23H35N3S.ClH/c1-17-13-14-19-20(15-17)27-23-21(19)22(24-16-25-23)26-18-11-9-7-5-3-2-4-6-8-10-12-18;/h16-18H,2-15H2,1H3,(H,24,25,26);1H
• InChIKey: YFXJIZVZDKIKBP-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 37.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.08
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-cyclododecyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;hydrochloride?

The IUPAC name of N-cyclododecyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;hydrochloride (CID 44636201) is N-cyclododecyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;hydrochloride.

What is the SMILES notation for N-cyclododecyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;hydrochloride?

The canonical SMILES for N-cyclododecyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;hydrochloride is CC1CCc2c(sc3ncnc(NC4CCCCCCCCCCC4)c23)C1.Cl.

What is the InChIKey of N-cyclododecyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;hydrochloride?

The InChIKey is YFXJIZVZDKIKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3S.ClH/c1-17-13-14-19-20(15-17)27-23-21(19)22(24-16-25-23)26-18-11-9-7-5-3-2-4-6-8-10-12-18;/h16-18H,2-15H2,1H3,(H,24,25,26);1H.

What are the key properties of N-cyclododecyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;hydrochloride?

N-cyclododecyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;hydrochloride has a molecular weight of 422.08 g/mol, XLogP of 7.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclododecyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 44636201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).