1-[(E)-[2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrol-3-yl]methylideneamino]-3-(2-methoxyethyl)thiourea

C25H36N6O4S2 — CID 167781824

IUPAC1-[(E)-[2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrol-3-yl]methylideneamino]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)N/N=C/c1cc(C)n(-c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c1C
InChIInChI=1S/C25H36N6O4S2/c1-19-16-21(18-27-28-25(36)26-8-13-34-3)20(2)31(19)24-17-22(6-7-23(24)29-9-4-5-10-29)37(32,33)30-11-14-35-15-12-30/h6-7,16-18H,4-5,8-15H2,1-3H3,(H2,26,28,36)/b27-18+
InChIKeyMOJSUQGZRFOCDW-OVVQPSECSA-N
MW548.74 g/mol
LogP2.16
Rot. Bonds9

About 1-[(E)-[2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrol-3-yl]methylideneamino]-3-(2-methoxyethyl)thiourea

1-[(E)-[2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrol-3-yl]methylideneamino]-3-(2-methoxyethyl)thiourea (PubChem CID 167781824) has the molecular formula C25H36N6O4S2 and a molecular weight of 548.74 g/mol. Its IUPAC name is 1-[(E)-[2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrol-3-yl]methylideneamino]-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-[(E)-[2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrol-3-yl]methylideneamino]-3-(2-methoxyethyl)thiourea
PubChem CID167781824
Molecular FormulaC25H36N6O4S2
Molecular Weight548.74 g/mol
Exact Mass548.22
IUPAC Name1-[(E)-[2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrol-3-yl]methylideneamino]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)N/N=C/c1cc(C)n(-c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c1C
InChIInChI=1S/C25H36N6O4S2/c1-19-16-21(18-27-28-25(36)26-8-13-34-3)20(2)31(19)24-17-22(6-7-23(24)29-9-4-5-10-29)37(32,33)30-11-14-35-15-12-30/h6-7,16-18H,4-5,8-15H2,1-3H3,(H2,26,28,36)/b27-18+
InChIKeyMOJSUQGZRFOCDW-OVVQPSECSA-N
XLogP2.16
TPSA100.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.74
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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'}

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Related Compounds

2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrole-3-carbaldehyde
CID 2325893
1-[2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrol-3-yl]-N-phenylmethanimine
CID 23969025
2-cyano-3-[2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrol-3-yl]-N-(3-ethoxypropyl)prop-2-enamide
CID 3530762
1-[2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrol-3-yl]-N-(4-methyl-3-nitrophenyl)methanimine
CID 23931862
1-[(E)-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 16556177
1-ethyl-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)thiourea
CID 4829989
1-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)-3-[(Z)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea
CID 136680662
1-[(2,4-dichlorophenyl)methylideneamino]-3-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)thiourea
CID 3626659
methyl 2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)acetate
CID 55463879
1-(3-fluoro-4-methylphenyl)-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)thiourea
CID 24501806
N-[(Z)-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]methylideneamino]-4,6-dimethylpyrimidin-2-amine
CID 41081856
2-chloro-N-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)acetamide
CID 5092221

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrol-3-yl]methylideneamino]-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-[(E)-[2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrol-3-yl]methylideneamino]-3-(2-methoxyethyl)thiourea (CID 167781824) is 1-[(E)-[2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrol-3-yl]methylideneamino]-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-[(E)-[2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrol-3-yl]methylideneamino]-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-[(E)-[2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrol-3-yl]methylideneamino]-3-(2-methoxyethyl)thiourea is COCCNC(=S)N/N=C/c1cc(C)n(-c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c1C.
What is the InChIKey of 1-[(E)-[2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrol-3-yl]methylideneamino]-3-(2-methoxyethyl)thiourea?
The InChIKey is MOJSUQGZRFOCDW-OVVQPSECSA-N. The full InChI is InChI=1S/C25H36N6O4S2/c1-19-16-21(18-27-28-25(36)26-8-13-34-3)20(2)31(19)24-17-22(6-7-23(24)29-9-4-5-10-29)37(32,33)30-11-14-35-15-12-30/h6-7,16-18H,4-5,8-15H2,1-3H3,(H2,26,28,36)/b27-18+.
What are the key properties of 1-[(E)-[2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrol-3-yl]methylideneamino]-3-(2-methoxyethyl)thiourea?
1-[(E)-[2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrol-3-yl]methylideneamino]-3-(2-methoxyethyl)thiourea has a molecular weight of 548.74 g/mol, XLogP of 2.16, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrol-3-yl]methylideneamino]-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 167781824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).