1-(4-chloro-3-fluorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea

C17H17ClFN3O2S2 — CID 23767543

IUPAC1-(4-chloro-3-fluorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
SMILESO=S(=O)(c1ccc(NC(=S)Nc2ccc(Cl)c(F)c2)cc1)N1CCCC1
InChIInChI=1S/C17H17ClFN3O2S2/c18-15-8-5-13(11-16(15)19)21-17(25)20-12-3-6-14(7-4-12)26(23,24)22-9-1-2-10-22/h3-8,11H,1-2,9-10H2,(H2,20,21,25)
InChIKeyASNCCKQHMIMSIM-UHFFFAOYSA-N
MW413.93 g/mol
LogP4.07
Rot. Bonds4

About 1-(4-chloro-3-fluorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea

1-(4-chloro-3-fluorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea (PubChem CID 23767543) has the molecular formula C17H17ClFN3O2S2 and a molecular weight of 413.93 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea.

Molecular Properties

Compound Name1-(4-chloro-3-fluorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
PubChem CID23767543
Molecular FormulaC17H17ClFN3O2S2
Molecular Weight413.93 g/mol
Exact Mass413.04
IUPAC Name1-(4-chloro-3-fluorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
SMILESO=S(=O)(c1ccc(NC(=S)Nc2ccc(Cl)c(F)c2)cc1)N1CCCC1
InChIInChI=1S/C17H17ClFN3O2S2/c18-15-8-5-13(11-16(15)19)21-17(25)20-12-3-6-14(7-4-12)26(23,24)22-9-1-2-10-22/h3-8,11H,1-2,9-10H2,(H2,20,21,25)
InChIKeyASNCCKQHMIMSIM-UHFFFAOYSA-N
XLogP4.07
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.93
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chlorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 19680441
1-(3,4-dimethylphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 19680462
1-(2-fluoro-5-methylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
CID 53364857
1-(3,4-dimethoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 1296321
N-(4-chloro-3-fluorophenyl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 55796487
1-(3-methylsulfanylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
CID 53489084
1-(4-tert-butylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
CID 2732072
2,5-dichloro-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 3387472
1-(4-phenoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 23959078
1-[4-(azepan-1-ylsulfonyl)phenyl]-3-(4-chlorophenyl)urea
CID 1011433
5-(azepan-1-ylsulfonyl)-N-(4-chlorophenyl)-2-fluorobenzamide
CID 4085587
1-(4-chloro-3-fluorophenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea
CID 25037471

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea?
The IUPAC name of 1-(4-chloro-3-fluorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea (CID 23767543) is 1-(4-chloro-3-fluorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea.
What is the SMILES notation for 1-(4-chloro-3-fluorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea?
The canonical SMILES for 1-(4-chloro-3-fluorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea is O=S(=O)(c1ccc(NC(=S)Nc2ccc(Cl)c(F)c2)cc1)N1CCCC1.
What is the InChIKey of 1-(4-chloro-3-fluorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea?
The InChIKey is ASNCCKQHMIMSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN3O2S2/c18-15-8-5-13(11-16(15)19)21-17(25)20-12-3-6-14(7-4-12)26(23,24)22-9-1-2-10-22/h3-8,11H,1-2,9-10H2,(H2,20,21,25).
What are the key properties of 1-(4-chloro-3-fluorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea?
1-(4-chloro-3-fluorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea has a molecular weight of 413.93 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-fluorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea is sourced from PubChem (CID 23767543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).