1-ethyl-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)thiourea

C17H26N4O3S2 — CID 4829989

IUPAC1-ethyl-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)thiourea
SMILESCCNC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1
InChIInChI=1S/C17H26N4O3S2/c1-2-18-17(25)19-15-13-14(5-6-16(15)20-7-3-4-8-20)26(22,23)21-9-11-24-12-10-21/h5-6,13H,2-4,7-12H2,1H3,(H2,18,19,25)
InChIKeyPLVGFBRFPHTKIB-UHFFFAOYSA-N
MW398.55 g/mol
LogP1.61
Rot. Bonds5

About 1-ethyl-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)thiourea

1-ethyl-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)thiourea (PubChem CID 4829989) has the molecular formula C17H26N4O3S2 and a molecular weight of 398.55 g/mol. Its IUPAC name is 1-ethyl-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)thiourea.

Molecular Properties

Compound Name1-ethyl-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)thiourea
PubChem CID4829989
Molecular FormulaC17H26N4O3S2
Molecular Weight398.55 g/mol
Exact Mass398.14
IUPAC Name1-ethyl-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)thiourea
SMILESCCNC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1
InChIInChI=1S/C17H26N4O3S2/c1-2-18-17(25)19-15-13-14(5-6-16(15)20-7-3-4-8-20)26(22,23)21-9-11-24-12-10-21/h5-6,13H,2-4,7-12H2,1H3,(H2,18,19,25)
InChIKeyPLVGFBRFPHTKIB-UHFFFAOYSA-N
XLogP1.61
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 41152617
N-(5-morpholin-4-ylsulfonyl-2-piperidin-1-ylphenyl)butanamide
CID 4296426
1-(3-fluoro-4-methylphenyl)-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)thiourea
CID 24501806
N-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)cyclobutanecarboxamide
CID 7551095
2-chloro-N-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)acetamide
CID 5092221
N-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)cyclopentanecarboxamide
CID 3938418
2-bromo-N-[(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
CID 4121582
2-methyl-N-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)cyclopropane-1-carboxamide
CID 5207383
N-(5-morpholin-4-ylsulfonyl-2-piperidin-1-ylphenyl)prop-2-enamide
CID 166404561
methyl 2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)acetate
CID 55463879
ethyl 4-(5-morpholin-4-ylsulfonyl-2-piperidin-1-ylanilino)-4-oxobutanoate
CID 4005240
3-methyl-N-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)-1,2-oxazole-5-carboxamide
CID 43031283

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)thiourea?
The IUPAC name of 1-ethyl-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)thiourea (CID 4829989) is 1-ethyl-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)thiourea.
What is the SMILES notation for 1-ethyl-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)thiourea?
The canonical SMILES for 1-ethyl-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)thiourea is CCNC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1.
What is the InChIKey of 1-ethyl-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)thiourea?
The InChIKey is PLVGFBRFPHTKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3S2/c1-2-18-17(25)19-15-13-14(5-6-16(15)20-7-3-4-8-20)26(22,23)21-9-11-24-12-10-21/h5-6,13H,2-4,7-12H2,1H3,(H2,18,19,25).
What are the key properties of 1-ethyl-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)thiourea?
1-ethyl-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)thiourea has a molecular weight of 398.55 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)thiourea is sourced from PubChem (CID 4829989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).