N-cyclohexyl-4-[7-methyl-2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide

C30H39N5S2 — CID 3398894

About N-cyclohexyl-4-[7-methyl-2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide

N-cyclohexyl-4-[7-methyl-2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide (PubChem CID 3398894) has the molecular formula C30H39N5S2 and a molecular weight of 533.81 g/mol. Its IUPAC name is N-cyclohexyl-4-[7-methyl-2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide.

Molecular Properties

• Compound Name: N-cyclohexyl-4-[7-methyl-2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide
• PubChem CID: 3398894
• Molecular Formula: C30H39N5S2
• Molecular Weight: 533.81 g/mol
• Exact Mass: 533.26
• IUPAC Name: N-cyclohexyl-4-[7-methyl-2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide
• SMILES: CC1CCc2c(sc3nc(CCc4ccccc4)nc(N4CCN(C(=S)NC5CCCCC5)CC4)c23)C1
• InChI: InChI=1S/C30H39N5S2/c1-21-12-14-24-25(20-21)37-29-27(24)28(32-26(33-29)15-13-22-8-4-2-5-9-22)34-16-18-35(19-17-34)30(36)31-23-10-6-3-7-11-23/h2,4-5,8-9,21,23H,3,6-7,10-20H2,1H3,(H,31,36)
• InChIKey: ATEXLPPBLULRKR-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 44.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.81
LogP ≤ 5	5.93
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 N-cyclohexyl-4-[7-methyl-2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide?

The IUPAC name of N-cyclohexyl-4-[7-methyl-2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide (CID 3398894) is N-cyclohexyl-4-[7-methyl-2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide.

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

The canonical SMILES for N-cyclohexyl-4-[7-methyl-2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide is CC1CCc2c(sc3nc(CCc4ccccc4)nc(N4CCN(C(=S)NC5CCCCC5)CC4)c23)C1.

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

The InChIKey is ATEXLPPBLULRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5S2/c1-21-12-14-24-25(20-21)37-29-27(24)28(32-26(33-29)15-13-22-8-4-2-5-9-22)34-16-18-35(19-17-34)30(36)31-23-10-6-3-7-11-23/h2,4-5,8-9,21,23H,3,6-7,10-20H2,1H3,(H,31,36).

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

N-cyclohexyl-4-[7-methyl-2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide has a molecular weight of 533.81 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-4-[7-methyl-2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide is sourced from PubChem (CID 3398894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).