1-[5-(diethylsulfamoyl)-2-pyrrolidin-1-ylphenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea

C20H32N4O3S2 — CID 41305949

IUPAC1-[5-(diethylsulfamoyl)-2-pyrrolidin-1-ylphenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=S)NC[C@H]2CCCO2)c1
InChIInChI=1S/C20H32N4O3S2/c1-3-24(4-2)29(25,26)17-9-10-19(23-11-5-6-12-23)18(14-17)22-20(28)21-15-16-8-7-13-27-16/h9-10,14,16H,3-8,11-13,15H2,1-2H3,(H2,21,22,28)/t16-/m1/s1
InChIKeyGANASJZNRCDHDH-MRXNPFEDSA-N
MW440.64 g/mol
LogP2.78
Rot. Bonds8

About 1-[5-(diethylsulfamoyl)-2-pyrrolidin-1-ylphenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea

1-[5-(diethylsulfamoyl)-2-pyrrolidin-1-ylphenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (PubChem CID 41305949) has the molecular formula C20H32N4O3S2 and a molecular weight of 440.64 g/mol. Its IUPAC name is 1-[5-(diethylsulfamoyl)-2-pyrrolidin-1-ylphenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[5-(diethylsulfamoyl)-2-pyrrolidin-1-ylphenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
PubChem CID41305949
Molecular FormulaC20H32N4O3S2
Molecular Weight440.64 g/mol
Exact Mass440.19
IUPAC Name1-[5-(diethylsulfamoyl)-2-pyrrolidin-1-ylphenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=S)NC[C@H]2CCCO2)c1
InChIInChI=1S/C20H32N4O3S2/c1-3-24(4-2)29(25,26)17-9-10-19(23-11-5-6-12-23)18(14-17)22-20(28)21-15-16-8-7-13-27-16/h9-10,14,16H,3-8,11-13,15H2,1-2H3,(H2,21,22,28)/t16-/m1/s1
InChIKeyGANASJZNRCDHDH-MRXNPFEDSA-N
XLogP2.78
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.64
LogP ≤ 52.78
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
1-[5-[(4-chlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]-3-(oxolan-2-ylmethyl)thiourea
CID 4680841
1-(5-chloro-2-piperidin-1-ylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8680980
N-[5-(diethylsulfamoyl)-2-pyrrolidin-1-ylphenyl]cyclobutanecarboxamide
CID 7551410
N-[5-(diethylsulfamoyl)-2-piperidin-1-ylphenyl]cyclopropanecarboxamide
CID 7478657
N-[5-(diethylsulfamoyl)-2-piperidin-1-ylphenyl]oxane-4-carboxamide
CID 30970754
1-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 100567444
1-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8660108
N-[5-(diethylsulfamoyl)-2-pyrrolidin-1-ylphenyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 43053446
1-(oxolan-2-ylmethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 2957058
N-[5-(diethylsulfamoyl)-2-pyrrolidin-1-ylphenyl]-1-benzofuran-2-carboxamide
CID 26880925
methyl 4-[[5-(diethylsulfamoyl)-2-pyrrolidin-1-ylphenyl]carbamoyl]benzoate
CID 26880898

Frequently Asked Questions

What is the IUPAC name of 1-[5-(diethylsulfamoyl)-2-pyrrolidin-1-ylphenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[5-(diethylsulfamoyl)-2-pyrrolidin-1-ylphenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (CID 41305949) is 1-[5-(diethylsulfamoyl)-2-pyrrolidin-1-ylphenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[5-(diethylsulfamoyl)-2-pyrrolidin-1-ylphenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[5-(diethylsulfamoyl)-2-pyrrolidin-1-ylphenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=S)NC[C@H]2CCCO2)c1.
What is the InChIKey of 1-[5-(diethylsulfamoyl)-2-pyrrolidin-1-ylphenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The InChIKey is GANASJZNRCDHDH-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H32N4O3S2/c1-3-24(4-2)29(25,26)17-9-10-19(23-11-5-6-12-23)18(14-17)22-20(28)21-15-16-8-7-13-27-16/h9-10,14,16H,3-8,11-13,15H2,1-2H3,(H2,21,22,28)/t16-/m1/s1.
What are the key properties of 1-[5-(diethylsulfamoyl)-2-pyrrolidin-1-ylphenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
1-[5-(diethylsulfamoyl)-2-pyrrolidin-1-ylphenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea has a molecular weight of 440.64 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(diethylsulfamoyl)-2-pyrrolidin-1-ylphenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 41305949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).