1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea

C20H30N4O4S2 — CID 41152617

IUPAC1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESO=S(=O)(c1ccc(N2CCCC2)c(NC(=S)NC[C@@H]2CCCO2)c1)N1CCOCC1
InChIInChI=1S/C20H30N4O4S2/c25-30(26,24-9-12-27-13-10-24)17-5-6-19(23-7-1-2-8-23)18(14-17)22-20(29)21-15-16-4-3-11-28-16/h5-6,14,16H,1-4,7-13,15H2,(H2,21,22,29)/t16-/m0/s1
InChIKeyFWNNAZUHKNRFII-INIZCTEOSA-N
MW454.62 g/mol
LogP1.77
Rot. Bonds6

About 1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea

1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 41152617) has the molecular formula C20H30N4O4S2 and a molecular weight of 454.62 g/mol. Its IUPAC name is 1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID41152617
Molecular FormulaC20H30N4O4S2
Molecular Weight454.62 g/mol
Exact Mass454.17
IUPAC Name1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESO=S(=O)(c1ccc(N2CCCC2)c(NC(=S)NC[C@@H]2CCCO2)c1)N1CCOCC1
InChIInChI=1S/C20H30N4O4S2/c25-30(26,24-9-12-27-13-10-24)17-5-6-19(23-7-1-2-8-23)18(14-17)22-20(29)21-15-16-4-3-11-28-16/h5-6,14,16H,1-4,7-13,15H2,(H2,21,22,29)/t16-/m0/s1
InChIKeyFWNNAZUHKNRFII-INIZCTEOSA-N
XLogP1.77
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.62
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)thiourea
CID 4829989
1-[5-(diethylsulfamoyl)-2-pyrrolidin-1-ylphenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 41305949
5-morpholin-4-ylsulfonyl-N-[[(2R)-oxolan-2-yl]methyl]-2-pyrrolidin-1-ylbenzamide
CID 25361107
1-[5-[(4-chlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]-3-(oxolan-2-ylmethyl)thiourea
CID 4680841
1-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 100567444
N-[2-(azepan-1-yl)-5-morpholin-4-ylsulfonylphenyl]-3-(oxolan-2-ylmethoxy)propanamide
CID 55759411
1-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8660108
1-(5-chloro-2-piperidin-1-ylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8680980
N-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)cyclobutanecarboxamide
CID 7551095
1-(oxolan-2-ylmethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 2957058
N-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)-3-(oxolan-2-ylmethoxy)propanamide
CID 55753197
N-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)cyclopentanecarboxamide
CID 3938418

Frequently Asked Questions

What is the IUPAC name of 1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 41152617) is 1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea is O=S(=O)(c1ccc(N2CCCC2)c(NC(=S)NC[C@@H]2CCCO2)c1)N1CCOCC1.
What is the InChIKey of 1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is FWNNAZUHKNRFII-INIZCTEOSA-N. The full InChI is InChI=1S/C20H30N4O4S2/c25-30(26,24-9-12-27-13-10-24)17-5-6-19(23-7-1-2-8-23)18(14-17)22-20(29)21-15-16-4-3-11-28-16/h5-6,14,16H,1-4,7-13,15H2,(H2,21,22,29)/t16-/m0/s1.
What are the key properties of 1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 454.62 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 41152617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).