diethyl-[2-[[(6S)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]ethyl]azanium

C17H27N4S+ — CID 7464299

About diethyl-[2-[[(6S)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]ethyl]azanium

diethyl-[2-[[(6S)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]ethyl]azanium (PubChem CID 7464299) has the molecular formula C17H27N4S+ and a molecular weight of 319.50 g/mol. Its IUPAC name is diethyl-[2-[[(6S)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]ethyl]azanium.

Molecular Properties

• Compound Name: diethyl-[2-[[(6S)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]ethyl]azanium
• PubChem CID: 7464299
• Molecular Formula: C17H27N4S+
• Molecular Weight: 319.50 g/mol
• Exact Mass: 319.20
• IUPAC Name: diethyl-[2-[[(6S)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]ethyl]azanium
• SMILES: CC[NH+](CC)CCNc1ncnc2sc3c(c12)C[C@@H](C)CC3
• InChI: InChI=1S/C17H26N4S/c1-4-21(5-2)9-8-18-16-15-13-10-12(3)6-7-14(13)22-17(15)20-11-19-16/h11-12H,4-10H2,1-3H3,(H,18,19,20)/p+1/t12-/m0/s1
• InChIKey: IMWLHHPIVNYXAE-LBPRGKRZSA-O
• XLogP: 2.15
• TPSA: 42.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	319.50
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[[(6S)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]ethyl]azanium?

The IUPAC name of diethyl-[2-[[(6S)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]ethyl]azanium (CID 7464299) is diethyl-[2-[[(6S)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]ethyl]azanium.

What is the SMILES notation for diethyl-[2-[[(6S)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]ethyl]azanium?

The canonical SMILES for diethyl-[2-[[(6S)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]ethyl]azanium is CC[NH+](CC)CCNc1ncnc2sc3c(c12)C[C@@H](C)CC3.

What is the InChIKey of diethyl-[2-[[(6S)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]ethyl]azanium?

The InChIKey is IMWLHHPIVNYXAE-LBPRGKRZSA-O. The full InChI is InChI=1S/C17H26N4S/c1-4-21(5-2)9-8-18-16-15-13-10-12(3)6-7-14(13)22-17(15)20-11-19-16/h11-12H,4-10H2,1-3H3,(H,18,19,20)/p+1/t12-/m0/s1.

What are the key properties of diethyl-[2-[[(6S)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]ethyl]azanium?

diethyl-[2-[[(6S)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]ethyl]azanium has a molecular weight of 319.50 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl-[2-[[(6S)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]ethyl]azanium is sourced from PubChem (CID 7464299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).