ethane;4-[(1S)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-N-imino-3,5-dimethylbenzenecarboximidamide;methanamine;2-methylpropane-2-thiol

C25H40N4OS — CID 142410869

About ethane;4-[(1S)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-N-imino-3,5-dimethylbenzenecarboximidamide;methanamine;2-methylpropane-2-thiol

ethane;4-[(1S)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-N-imino-3,5-dimethylbenzenecarboximidamide;methanamine;2-methylpropane-2-thiol (PubChem CID 142410869) has the molecular formula C25H40N4OS and a molecular weight of 444.69 g/mol. Its IUPAC name is ethane;4-[(1S)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-N-imino-3,5-dimethylbenzenecarboximidamide;methanamine;2-methylpropane-2-thiol.

Molecular Properties

• Compound Name: ethane;4-[(1S)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-N-imino-3,5-dimethylbenzenecarboximidamide;methanamine;2-methylpropane-2-thiol
• PubChem CID: 142410869
• Molecular Formula: C25H40N4OS
• Molecular Weight: 444.69 g/mol
• Exact Mass: 444.29
• IUPAC Name: ethane;4-[(1S)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-N-imino-3,5-dimethylbenzenecarboximidamide;methanamine;2-methylpropane-2-thiol
• SMILES: CC.CC(C)(C)S.CN.[H]/N=C(\N=N\[H])c1cc(C)c(-c2cccc3c2CC[C@@H]3O)c(C)c1
• InChI: InChI=1S/C18H19N3O.C4H10S.C2H6.CH5N/c1-10-8-12(18(19)21-20)9-11(2)17(10)15-5-3-4-14-13(15)6-7-16(14)22;1-4(2,3)5;2*1-2/h3-5,8-9,16,19-20,22H,6-7H2,1-2H3;5H,1-3H3;1-2H3;2H2,1H3/b19-18-,21-20+;;;/t16-;;;/m0.../s1
• InChIKey: QBNUKYYVGCCNPE-XPSZBMPASA-N
• XLogP: 6.62
• TPSA: 106.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.69
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;4-[(1S)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-N-imino-3,5-dimethylbenzenecarboximidamide;methanamine;2-methylpropane-2-thiol?

The IUPAC name of ethane;4-[(1S)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-N-imino-3,5-dimethylbenzenecarboximidamide;methanamine;2-methylpropane-2-thiol (CID 142410869) is ethane;4-[(1S)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-N-imino-3,5-dimethylbenzenecarboximidamide;methanamine;2-methylpropane-2-thiol.

What is the SMILES notation for ethane;4-[(1S)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-N-imino-3,5-dimethylbenzenecarboximidamide;methanamine;2-methylpropane-2-thiol?

The canonical SMILES for ethane;4-[(1S)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-N-imino-3,5-dimethylbenzenecarboximidamide;methanamine;2-methylpropane-2-thiol is CC.CC(C)(C)S.CN.[H]/N=C(\N=N\[H])c1cc(C)c(-c2cccc3c2CC[C@@H]3O)c(C)c1.

What is the InChIKey of ethane;4-[(1S)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-N-imino-3,5-dimethylbenzenecarboximidamide;methanamine;2-methylpropane-2-thiol?

The InChIKey is QBNUKYYVGCCNPE-XPSZBMPASA-N. The full InChI is InChI=1S/C18H19N3O.C4H10S.C2H6.CH5N/c1-10-8-12(18(19)21-20)9-11(2)17(10)15-5-3-4-14-13(15)6-7-16(14)22;1-4(2,3)5;2*1-2/h3-5,8-9,16,19-20,22H,6-7H2,1-2H3;5H,1-3H3;1-2H3;2H2,1H3/b19-18-,21-20+;;;/t16-;;;/m0.../s1.

What are the key properties of ethane;4-[(1S)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-N-imino-3,5-dimethylbenzenecarboximidamide;methanamine;2-methylpropane-2-thiol?

ethane;4-[(1S)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-N-imino-3,5-dimethylbenzenecarboximidamide;methanamine;2-methylpropane-2-thiol has a molecular weight of 444.69 g/mol, XLogP of 6.62, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;4-[(1S)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-N-imino-3,5-dimethylbenzenecarboximidamide;methanamine;2-methylpropane-2-thiol is sourced from PubChem (CID 142410869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).