2-methanimidoyl-5-methylsulfanyl-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;N-methyl-N-propan-2-ylformamide

C23H30N6OS2 — CID 144847771

About 2-methanimidoyl-5-methylsulfanyl-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;N-methyl-N-propan-2-ylformamide

2-methanimidoyl-5-methylsulfanyl-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;N-methyl-N-propan-2-ylformamide (PubChem CID 144847771) has the molecular formula C23H30N6OS2 and a molecular weight of 470.67 g/mol. Its IUPAC name is 2-methanimidoyl-5-methylsulfanyl-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;N-methyl-N-propan-2-ylformamide.

Molecular Properties

• Compound Name: 2-methanimidoyl-5-methylsulfanyl-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;N-methyl-N-propan-2-ylformamide
• PubChem CID: 144847771
• Molecular Formula: C23H30N6OS2
• Molecular Weight: 470.67 g/mol
• Exact Mass: 470.19
• IUPAC Name: 2-methanimidoyl-5-methylsulfanyl-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;N-methyl-N-propan-2-ylformamide
• SMILES: CC(C)N(C)C=O.[H]/N=C/c1cc(Nc2ncnc3sc4c(c23)CCCC4)c(SC)cc1N
• InChI: InChI=1S/C18H19N5S2.C5H11NO/c1-24-15-7-12(20)10(8-19)6-13(15)23-17-16-11-4-2-3-5-14(11)25-18(16)22-9-21-17;1-5(2)6(3)4-7/h6-9,19H,2-5,20H2,1H3,(H,21,22,23);4-5H,1-3H3/b19-8+
• InChIKey: VLEULZFXPMDNHA-BTSUEJIHSA-N
• XLogP: 5.10
• TPSA: 107.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.67
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methanimidoyl-5-methylsulfanyl-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;N-methyl-N-propan-2-ylformamide?

The IUPAC name of 2-methanimidoyl-5-methylsulfanyl-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;N-methyl-N-propan-2-ylformamide (CID 144847771) is 2-methanimidoyl-5-methylsulfanyl-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;N-methyl-N-propan-2-ylformamide.

What is the SMILES notation for 2-methanimidoyl-5-methylsulfanyl-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;N-methyl-N-propan-2-ylformamide?

The canonical SMILES for 2-methanimidoyl-5-methylsulfanyl-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;N-methyl-N-propan-2-ylformamide is CC(C)N(C)C=O.[H]/N=C/c1cc(Nc2ncnc3sc4c(c23)CCCC4)c(SC)cc1N.

What is the InChIKey of 2-methanimidoyl-5-methylsulfanyl-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;N-methyl-N-propan-2-ylformamide?

The InChIKey is VLEULZFXPMDNHA-BTSUEJIHSA-N. The full InChI is InChI=1S/C18H19N5S2.C5H11NO/c1-24-15-7-12(20)10(8-19)6-13(15)23-17-16-11-4-2-3-5-14(11)25-18(16)22-9-21-17;1-5(2)6(3)4-7/h6-9,19H,2-5,20H2,1H3,(H,21,22,23);4-5H,1-3H3/b19-8+;.

What are the key properties of 2-methanimidoyl-5-methylsulfanyl-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;N-methyl-N-propan-2-ylformamide?

2-methanimidoyl-5-methylsulfanyl-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;N-methyl-N-propan-2-ylformamide has a molecular weight of 470.67 g/mol, XLogP of 5.10, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methanimidoyl-5-methylsulfanyl-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;N-methyl-N-propan-2-ylformamide is sourced from PubChem (CID 144847771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).