1-(2,5-difluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea

C17H17F2N3O3S2 — CID 17271641

IUPAC1-(2,5-difluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
SMILESO=S(=O)(c1ccc(NC(=S)Nc2cc(F)ccc2F)cc1)N1CCOCC1
InChIInChI=1S/C17H17F2N3O3S2/c18-12-1-6-15(19)16(11-12)21-17(26)20-13-2-4-14(5-3-13)27(23,24)22-7-9-25-10-8-22/h1-6,11H,7-10H2,(H2,20,21,26)
InChIKeyKHEKIEHXTHMEBX-UHFFFAOYSA-N
MW413.47 g/mol
LogP2.79
Rot. Bonds4

About 1-(2,5-difluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea

1-(2,5-difluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea (PubChem CID 17271641) has the molecular formula C17H17F2N3O3S2 and a molecular weight of 413.47 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
PubChem CID17271641
Molecular FormulaC17H17F2N3O3S2
Molecular Weight413.47 g/mol
Exact Mass413.07
IUPAC Name1-(2,5-difluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
SMILESO=S(=O)(c1ccc(NC(=S)Nc2cc(F)ccc2F)cc1)N1CCOCC1
InChIInChI=1S/C17H17F2N3O3S2/c18-12-1-6-15(19)16(11-12)21-17(26)20-13-2-4-14(5-3-13)27(23,24)22-7-9-25-10-8-22/h1-6,11H,7-10H2,(H2,20,21,26)
InChIKeyKHEKIEHXTHMEBX-UHFFFAOYSA-N
XLogP2.79
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.79
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-fluoro-2-methylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 53489000
1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 17376071
1-(5-chloro-2-nitrophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 23828394
1-(2-fluoro-5-methylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
CID 53364857
(E)-N-(2,5-difluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2386809
N-(2,5-difluorophenyl)-2-(4-morpholin-4-ylsulfonylphenoxy)acetamide
CID 28553842
N-(4-fluorophenyl)-4-morpholin-4-ylsulfonylbenzamide
CID 1157332
1-(4-fluorophenyl)-3-(4-methoxy-2-morpholin-4-ylsulfonylphenyl)thiourea
CID 23884042
N-(2,5-difluorophenyl)-5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylbenzamide
CID 31509173
N-(2,5-difluorophenyl)-2-(3-morpholin-4-ylsulfonylanilino)acetamide
CID 9083286
1-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 23738685
1-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-3-(4-methoxyphenyl)thiourea
CID 2488318

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The IUPAC name of 1-(2,5-difluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea (CID 17271641) is 1-(2,5-difluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea.
What is the SMILES notation for 1-(2,5-difluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The canonical SMILES for 1-(2,5-difluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea is O=S(=O)(c1ccc(NC(=S)Nc2cc(F)ccc2F)cc1)N1CCOCC1.
What is the InChIKey of 1-(2,5-difluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The InChIKey is KHEKIEHXTHMEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O3S2/c18-12-1-6-15(19)16(11-12)21-17(26)20-13-2-4-14(5-3-13)27(23,24)22-7-9-25-10-8-22/h1-6,11H,7-10H2,(H2,20,21,26).
What are the key properties of 1-(2,5-difluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
1-(2,5-difluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea has a molecular weight of 413.47 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea is sourced from PubChem (CID 17271641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).