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

C18H25N3OS3 — CID 8818833

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

[(1S)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] N,N-diethylcarbamodithioate (PubChem CID 8818833) has the molecular formula C18H25N3OS3 and a molecular weight of 395.62 g/mol. Its IUPAC name is [(1S)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] N,N-diethylcarbamodithioate.

Molecular Properties

• Compound Name: [(1S)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] N,N-diethylcarbamodithioate
• PubChem CID: 8818833
• Molecular Formula: C18H25N3OS3
• Molecular Weight: 395.62 g/mol
• Exact Mass: 395.12
• IUPAC Name: [(1S)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] N,N-diethylcarbamodithioate
• SMILES: CCN(CC)C(=S)S[C@@H](C)c1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3
• InChI: InChI=1S/C18H25N3OS3/c1-5-21(6-2)18(23)24-11(4)15-19-16(22)14-12-8-7-10(3)9-13(12)25-17(14)20-15/h10-11H,5-9H2,1-4H3,(H,19,20,22)/t10-,11+/m1/s1
• InChIKey: BLJGVZSZWPUKOE-MNOVXSKESA-N
• XLogP: 4.53
• TPSA: 48.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.62
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
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 [(1S)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] N,N-diethylcarbamodithioate?

The IUPAC name of [(1S)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] N,N-diethylcarbamodithioate (CID 8818833) is [(1S)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] N,N-diethylcarbamodithioate.

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

The canonical SMILES for [(1S)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)S[C@@H](C)c1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3.

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

The InChIKey is BLJGVZSZWPUKOE-MNOVXSKESA-N. The full InChI is InChI=1S/C18H25N3OS3/c1-5-21(6-2)18(23)24-11(4)15-19-16(22)14-12-8-7-10(3)9-13(12)25-17(14)20-15/h10-11H,5-9H2,1-4H3,(H,19,20,22)/t10-,11+/m1/s1.

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

[(1S)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] N,N-diethylcarbamodithioate has a molecular weight of 395.62 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 8818833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).