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

C26H35N5S — CID 41079795

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

(6S)-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 41079795) has the molecular formula C26H35N5S and a molecular weight of 449.67 g/mol. Its IUPAC name is (6S)-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: (6S)-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 41079795
• Molecular Formula: C26H35N5S
• Molecular Weight: 449.67 g/mol
• Exact Mass: 449.26
• IUPAC Name: (6S)-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
• SMILES: CCN(CC)c1ccc(/C=N\Nc2ncnc3sc4c(c23)C[C@@H](C(C)(C)CC)CC4)cc1
• InChI: InChI=1S/C26H35N5S/c1-6-26(4,5)19-11-14-22-21(15-19)23-24(27-17-28-25(23)32-22)30-29-16-18-9-12-20(13-10-18)31(7-2)8-3/h9-10,12-13,16-17,19H,6-8,11,14-15H2,1-5H3,(H,27,28,30)/b29-16-/t19-/m0/s1
• InChIKey: TZKRCBPRLXRXGF-KQACQGCHSA-N
• XLogP: 6.52
• TPSA: 53.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.67
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_anil_di_alk(35)', 'substructure': 'N/A'}, {'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)-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of (6S)-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 41079795) is (6S)-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

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

The canonical SMILES for (6S)-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is CCN(CC)c1ccc(/C=N\Nc2ncnc3sc4c(c23)C[C@@H](C(C)(C)CC)CC4)cc1.

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

The InChIKey is TZKRCBPRLXRXGF-KQACQGCHSA-N. The full InChI is InChI=1S/C26H35N5S/c1-6-26(4,5)19-11-14-22-21(15-19)23-24(27-17-28-25(23)32-22)30-29-16-18-9-12-20(13-10-18)31(7-2)8-3/h9-10,12-13,16-17,19H,6-8,11,14-15H2,1-5H3,(H,27,28,30)/b29-16-/t19-/m0/s1.

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

(6S)-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 449.67 g/mol, XLogP of 6.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 41079795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).