1-[(E)-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]methylideneamino]-3-(oxolan-2-ylmethyl)thiourea

C23H31N5O4S2 — CID 16556177

About 1-[(E)-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]methylideneamino]-3-(oxolan-2-ylmethyl)thiourea

1-[(E)-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]methylideneamino]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 16556177) has the molecular formula C23H31N5O4S2 and a molecular weight of 505.67 g/mol. Its IUPAC name is 1-[(E)-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]methylideneamino]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

• Compound Name: 1-[(E)-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
• PubChem CID: 16556177
• Molecular Formula: C23H31N5O4S2
• Molecular Weight: 505.67 g/mol
• Exact Mass: 505.18
• IUPAC Name: 1-[(E)-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
• SMILES: Cc1cc(/C=N/NC(=S)NCC2CCCO2)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1
• InChI: InChI=1S/C23H31N5O4S2/c1-17-13-19(15-25-26-23(33)24-16-21-6-4-10-32-21)18(2)28(17)20-5-3-7-22(14-20)34(29,30)27-8-11-31-12-9-27/h3,5,7,13-15,21H,4,6,8-12,16H2,1-2H3,(H2,24,26,33)/b25-15+
• InChIKey: RPQFZPQEBCECSZ-MFKUBSTISA-N
• XLogP: 2.09
• TPSA: 97.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.67
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]methylideneamino]-3-(oxolan-2-ylmethyl)thiourea?

The IUPAC name of 1-[(E)-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]methylideneamino]-3-(oxolan-2-ylmethyl)thiourea (CID 16556177) is 1-[(E)-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]methylideneamino]-3-(oxolan-2-ylmethyl)thiourea.

What is the SMILES notation for 1-[(E)-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]methylideneamino]-3-(oxolan-2-ylmethyl)thiourea?

The canonical SMILES for 1-[(E)-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]methylideneamino]-3-(oxolan-2-ylmethyl)thiourea is Cc1cc(/C=N/NC(=S)NCC2CCCO2)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1.

What is the InChIKey of 1-[(E)-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]methylideneamino]-3-(oxolan-2-ylmethyl)thiourea?

The InChIKey is RPQFZPQEBCECSZ-MFKUBSTISA-N. The full InChI is InChI=1S/C23H31N5O4S2/c1-17-13-19(15-25-26-23(33)24-16-21-6-4-10-32-21)18(2)28(17)20-5-3-7-22(14-20)34(29,30)27-8-11-31-12-9-27/h3,5,7,13-15,21H,4,6,8-12,16H2,1-2H3,(H2,24,26,33)/b25-15+.

What are the key properties of 1-[(E)-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]methylideneamino]-3-(oxolan-2-ylmethyl)thiourea?

1-[(E)-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]methylideneamino]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 505.67 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]methylideneamino]-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 16556177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).