(6S)-6-(2-methylbutan-2-yl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C25H32N4S — CID 92879123

About (6S)-6-(2-methylbutan-2-yl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

(6S)-6-(2-methylbutan-2-yl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 92879123) has the molecular formula C25H32N4S and a molecular weight of 420.63 g/mol. Its IUPAC name is (6S)-6-(2-methylbutan-2-yl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: (6S)-6-(2-methylbutan-2-yl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 92879123
• Molecular Formula: C25H32N4S
• Molecular Weight: 420.63 g/mol
• Exact Mass: 420.23
• IUPAC Name: (6S)-6-(2-methylbutan-2-yl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
• SMILES: CCC(C)(C)[C@H]1CCc2sc3ncnc(N/N=C/c4ccc(C(C)C)cc4)c3c2C1
• InChI: InChI=1S/C25H32N4S/c1-6-25(4,5)19-11-12-21-20(13-19)22-23(26-15-27-24(22)30-21)29-28-14-17-7-9-18(10-8-17)16(2)3/h7-10,14-16,19H,6,11-13H2,1-5H3,(H,26,27,29)/b28-14+/t19-/m0/s1
• InChIKey: BLIMJBXVGYMQEP-FUSDPXDGSA-N
• XLogP: 6.80
• TPSA: 50.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.63
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(2-methylbutan-2-yl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of (6S)-6-(2-methylbutan-2-yl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 92879123) is (6S)-6-(2-methylbutan-2-yl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for (6S)-6-(2-methylbutan-2-yl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for (6S)-6-(2-methylbutan-2-yl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is CCC(C)(C)[C@H]1CCc2sc3ncnc(N/N=C/c4ccc(C(C)C)cc4)c3c2C1.

What is the InChIKey of (6S)-6-(2-methylbutan-2-yl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?

The InChIKey is BLIMJBXVGYMQEP-FUSDPXDGSA-N. The full InChI is InChI=1S/C25H32N4S/c1-6-25(4,5)19-11-12-21-20(13-19)22-23(26-15-27-24(22)30-21)29-28-14-17-7-9-18(10-8-17)16(2)3/h7-10,14-16,19H,6,11-13H2,1-5H3,(H,26,27,29)/b28-14+/t19-/m0/s1.

What are the key properties of (6S)-6-(2-methylbutan-2-yl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?

(6S)-6-(2-methylbutan-2-yl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 420.63 g/mol, XLogP of 6.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-(2-methylbutan-2-yl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 92879123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).