3-[[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]amino]-2-[4-(4-chloro-3-fluorophenyl)-2,6-di(propan-2-yl)phenyl]propanal

C30H37ClFN3O2S — CID 146613179

About 3-[[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]amino]-2-[4-(4-chloro-3-fluorophenyl)-2,6-di(propan-2-yl)phenyl]propanal

3-[[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]amino]-2-[4-(4-chloro-3-fluorophenyl)-2,6-di(propan-2-yl)phenyl]propanal (PubChem CID 146613179) has the molecular formula C30H37ClFN3O2S and a molecular weight of 558.16 g/mol. Its IUPAC name is 3-[[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]amino]-2-[4-(4-chloro-3-fluorophenyl)-2,6-di(propan-2-yl)phenyl]propanal.

Molecular Properties

• Compound Name: 3-[[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]amino]-2-[4-(4-chloro-3-fluorophenyl)-2,6-di(propan-2-yl)phenyl]propanal
• PubChem CID: 146613179
• Molecular Formula: C30H37ClFN3O2S
• Molecular Weight: 558.16 g/mol
• Exact Mass: 557.23
• IUPAC Name: 3-[[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]amino]-2-[4-(4-chloro-3-fluorophenyl)-2,6-di(propan-2-yl)phenyl]propanal
• SMILES: CC(C)c1cc(-c2ccc(Cl)c(F)c2)cc(C(C)C)c1C(C=O)CN=S(N)(=O)c1ccc(CN(C)C)cc1
• InChI: InChI=1S/C30H37ClFN3O2S/c1-19(2)26-13-23(22-9-12-28(31)29(32)15-22)14-27(20(3)4)30(26)24(18-36)16-34-38(33,37)25-10-7-21(8-11-25)17-35(5)6/h7-15,18-20,24H,16-17H2,1-6H3,(H2,33,34,37)
• InChIKey: WQPZJVBFSIQFDH-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 75.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.16
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]amino]-2-[4-(4-chloro-3-fluorophenyl)-2,6-di(propan-2-yl)phenyl]propanal?

The IUPAC name of 3-[[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]amino]-2-[4-(4-chloro-3-fluorophenyl)-2,6-di(propan-2-yl)phenyl]propanal (CID 146613179) is 3-[[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]amino]-2-[4-(4-chloro-3-fluorophenyl)-2,6-di(propan-2-yl)phenyl]propanal.

What is the SMILES notation for 3-[[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]amino]-2-[4-(4-chloro-3-fluorophenyl)-2,6-di(propan-2-yl)phenyl]propanal?

The canonical SMILES for 3-[[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]amino]-2-[4-(4-chloro-3-fluorophenyl)-2,6-di(propan-2-yl)phenyl]propanal is CC(C)c1cc(-c2ccc(Cl)c(F)c2)cc(C(C)C)c1C(C=O)CN=S(N)(=O)c1ccc(CN(C)C)cc1.

What is the InChIKey of 3-[[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]amino]-2-[4-(4-chloro-3-fluorophenyl)-2,6-di(propan-2-yl)phenyl]propanal?

The InChIKey is WQPZJVBFSIQFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClFN3O2S/c1-19(2)26-13-23(22-9-12-28(31)29(32)15-22)14-27(20(3)4)30(26)24(18-36)16-34-38(33,37)25-10-7-21(8-11-25)17-35(5)6/h7-15,18-20,24H,16-17H2,1-6H3,(H2,33,34,37).

What are the key properties of 3-[[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]amino]-2-[4-(4-chloro-3-fluorophenyl)-2,6-di(propan-2-yl)phenyl]propanal?

3-[[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]amino]-2-[4-(4-chloro-3-fluorophenyl)-2,6-di(propan-2-yl)phenyl]propanal has a molecular weight of 558.16 g/mol, XLogP of 7.14, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]amino]-2-[4-(4-chloro-3-fluorophenyl)-2,6-di(propan-2-yl)phenyl]propanal is sourced from PubChem (CID 146613179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).