N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide

C27H24N2O4S — CID 17103066

About N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide

N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide (PubChem CID 17103066) has the molecular formula C27H24N2O4S and a molecular weight of 472.57 g/mol. Its IUPAC name is N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide.

Molecular Properties

• Compound Name: N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
• PubChem CID: 17103066
• Molecular Formula: C27H24N2O4S
• Molecular Weight: 472.57 g/mol
• Exact Mass: 472.15
• IUPAC Name: N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
• SMILES: Cc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=S)NC(=O)c1cccc(OC(C)C)c1
• InChI: InChI=1S/C27H24N2O4S/c1-16(2)32-21-9-6-8-20(13-21)25(30)29-27(34)28-23-15-18(12-11-17(23)3)22-14-19-7-4-5-10-24(19)33-26(22)31/h4-16H,1-3H3,(H2,28,29,30,34)
• InChIKey: JCAKAYJTSNNPFU-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 80.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.57
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide?

The IUPAC name of N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide (CID 17103066) is N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide.

What is the SMILES notation for N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide?

The canonical SMILES for N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide is Cc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=S)NC(=O)c1cccc(OC(C)C)c1.

What is the InChIKey of N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide?

The InChIKey is JCAKAYJTSNNPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O4S/c1-16(2)32-21-9-6-8-20(13-21)25(30)29-27(34)28-23-15-18(12-11-17(23)3)22-14-19-7-4-5-10-24(19)33-26(22)31/h4-16H,1-3H3,(H2,28,29,30,34).

What are the key properties of N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide?

N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide has a molecular weight of 472.57 g/mol, XLogP of 5.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide is sourced from PubChem (CID 17103066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).