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

C17H17ClFN3O2S2 — CID 2206999

IUPAC1-(3-chloro-4-fluorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
SMILESO=S(=O)(c1ccc(NC(=S)Nc2ccc(F)c(Cl)c2)cc1)N1CCCC1
InChIInChI=1S/C17H17ClFN3O2S2/c18-15-11-13(5-8-16(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)
InChIKeyFXFVNTFZZHCXCW-UHFFFAOYSA-N
MW413.93 g/mol
LogP4.07
Rot. Bonds4

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

1-(3-chloro-4-fluorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea (PubChem CID 2206999) has the molecular formula C17H17ClFN3O2S2 and a molecular weight of 413.93 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
PubChem CID2206999
Molecular FormulaC17H17ClFN3O2S2
Molecular Weight413.93 g/mol
Exact Mass413.04
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
SMILESO=S(=O)(c1ccc(NC(=S)Nc2ccc(F)c(Cl)c2)cc1)N1CCCC1
InChIInChI=1S/C17H17ClFN3O2S2/c18-15-11-13(5-8-16(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)
InChIKeyFXFVNTFZZHCXCW-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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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea (CID 2206999) is 1-(3-chloro-4-fluorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea is O=S(=O)(c1ccc(NC(=S)Nc2ccc(F)c(Cl)c2)cc1)N1CCCC1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea?
The InChIKey is FXFVNTFZZHCXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN3O2S2/c18-15-11-13(5-8-16(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-(3-chloro-4-fluorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea?
1-(3-chloro-4-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-(3-chloro-4-fluorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea is sourced from PubChem (CID 2206999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).