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

C23H28N6O2S2 — CID 144847662

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

2-methanimidoyl-5-methylsulfanyl-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;morpholine-4-carbaldehyde (PubChem CID 144847662) has the molecular formula C23H28N6O2S2 and a molecular weight of 484.65 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;morpholine-4-carbaldehyde.

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;morpholine-4-carbaldehyde
• PubChem CID: 144847662
• Molecular Formula: C23H28N6O2S2
• Molecular Weight: 484.65 g/mol
• Exact Mass: 484.17
• 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;morpholine-4-carbaldehyde
• SMILES: O=CN1CCOCC1.[H]/N=C/c1cc(Nc2ncnc3sc4c(c23)CCCC4)c(SC)cc1N
• InChI: InChI=1S/C18H19N5S2.C5H9NO2/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;7-5-6-1-3-8-4-2-6/h6-9,19H,2-5,20H2,1H3,(H,21,22,23);5H,1-4H2/b19-8+
• InChIKey: XZSMWTKTZNWEAH-BTSUEJIHSA-N
• XLogP: 4.09
• TPSA: 117.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.65
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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;morpholine-4-carbaldehyde?

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;morpholine-4-carbaldehyde (CID 144847662) is 2-methanimidoyl-5-methylsulfanyl-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;morpholine-4-carbaldehyde.

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;morpholine-4-carbaldehyde?

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;morpholine-4-carbaldehyde is O=CN1CCOCC1.[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;morpholine-4-carbaldehyde?

The InChIKey is XZSMWTKTZNWEAH-BTSUEJIHSA-N. The full InChI is InChI=1S/C18H19N5S2.C5H9NO2/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;7-5-6-1-3-8-4-2-6/h6-9,19H,2-5,20H2,1H3,(H,21,22,23);5H,1-4H2/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;morpholine-4-carbaldehyde?

2-methanimidoyl-5-methylsulfanyl-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;morpholine-4-carbaldehyde has a molecular weight of 484.65 g/mol, XLogP of 4.09, 5 rotatable bonds, 3 hydrogen bond donors, and 9 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;morpholine-4-carbaldehyde is sourced from PubChem (CID 144847662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).