[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl] N,N-diethylcarbamodithioate

C16H21N3S3 — CID 1186747

About [(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl] N,N-diethylcarbamodithioate

[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl] N,N-diethylcarbamodithioate (PubChem CID 1186747) has the molecular formula C16H21N3S3 and a molecular weight of 351.57 g/mol. Its IUPAC name is [(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl] N,N-diethylcarbamodithioate.

Molecular Properties

• Compound Name: [(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl] N,N-diethylcarbamodithioate
• PubChem CID: 1186747
• Molecular Formula: C16H21N3S3
• Molecular Weight: 351.57 g/mol
• Exact Mass: 351.09
• IUPAC Name: [(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl] N,N-diethylcarbamodithioate
• SMILES: CCN(CC)C(=S)Sc1ncnc2sc3c(c12)CC[C@H](C)C3
• InChI: InChI=1S/C16H21N3S3/c1-4-19(5-2)16(20)22-15-13-11-7-6-10(3)8-12(11)21-14(13)17-9-18-15/h9-10H,4-8H2,1-3H3/t10-/m0/s1
• InChIKey: FTBLKUPJDYHNJU-JTQLQIEISA-N
• XLogP: 4.53
• TPSA: 29.02 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	351.57
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl] N,N-diethylcarbamodithioate (CID 1186747) is [(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl] N,N-diethylcarbamodithioate.

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

The canonical SMILES for [(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)Sc1ncnc2sc3c(c12)CC[C@H](C)C3.

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

The InChIKey is FTBLKUPJDYHNJU-JTQLQIEISA-N. The full InChI is InChI=1S/C16H21N3S3/c1-4-19(5-2)16(20)22-15-13-11-7-6-10(3)8-12(11)21-14(13)17-9-18-15/h9-10H,4-8H2,1-3H3/t10-/m0/s1.

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

[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl] N,N-diethylcarbamodithioate has a molecular weight of 351.57 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 1186747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).