1-(4-phenoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea

C23H23N3O3S2 — CID 23959078

IUPAC1-(4-phenoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
SMILESO=S(=O)(c1ccc(NC(=S)Nc2ccc(Oc3ccccc3)cc2)cc1)N1CCCC1
InChIInChI=1S/C23H23N3O3S2/c27-31(28,26-16-4-5-17-26)22-14-10-19(11-15-22)25-23(30)24-18-8-12-21(13-9-18)29-20-6-2-1-3-7-20/h1-3,6-15H,4-5,16-17H2,(H2,24,25,30)
InChIKeyKYZXCDQBZQVJGO-UHFFFAOYSA-N
MW453.59 g/mol
LogP5.07
Rot. Bonds6

About 1-(4-phenoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea

1-(4-phenoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea (PubChem CID 23959078) has the molecular formula C23H23N3O3S2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 1-(4-phenoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea.

Molecular Properties

Compound Name1-(4-phenoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
PubChem CID23959078
Molecular FormulaC23H23N3O3S2
Molecular Weight453.59 g/mol
Exact Mass453.12
IUPAC Name1-(4-phenoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
SMILESO=S(=O)(c1ccc(NC(=S)Nc2ccc(Oc3ccccc3)cc2)cc1)N1CCCC1
InChIInChI=1S/C23H23N3O3S2/c27-31(28,26-16-4-5-17-26)22-14-10-19(11-15-22)25-23(30)24-18-8-12-21(13-9-18)29-20-6-2-1-3-7-20/h1-3,6-15H,4-5,16-17H2,(H2,24,25,30)
InChIKeyKYZXCDQBZQVJGO-UHFFFAOYSA-N
XLogP5.07
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-phenoxyphenyl)sulfonylpiperidine
CID 779936
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953019
1-(2-methoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 19680447
1-(4-tert-butylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
CID 2732072
1-(3-chlorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 19680441
1-(3,4-dimethylphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 19680462
1-(3,4-dimethoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 1296321
N'-(4-morpholin-4-ylsulfonylphenyl)-N-(4-phenoxyphenyl)butanediamide
CID 4643270
3-(2-phenoxyethoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
CID 4955260
2-(2-phenoxyethoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
CID 4954618
1-(4-chloro-3-fluorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 23767543
2-phenoxy-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 2948246

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea?
The IUPAC name of 1-(4-phenoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea (CID 23959078) is 1-(4-phenoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea.
What is the SMILES notation for 1-(4-phenoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea?
The canonical SMILES for 1-(4-phenoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea is O=S(=O)(c1ccc(NC(=S)Nc2ccc(Oc3ccccc3)cc2)cc1)N1CCCC1.
What is the InChIKey of 1-(4-phenoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea?
The InChIKey is KYZXCDQBZQVJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S2/c27-31(28,26-16-4-5-17-26)22-14-10-19(11-15-22)25-23(30)24-18-8-12-21(13-9-18)29-20-6-2-1-3-7-20/h1-3,6-15H,4-5,16-17H2,(H2,24,25,30).
What are the key properties of 1-(4-phenoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea?
1-(4-phenoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea has a molecular weight of 453.59 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea is sourced from PubChem (CID 23959078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).