1-[(4-fluorophenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea

C18H20FN3O3S2 — CID 2210321

IUPAC1-[(4-fluorophenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
SMILESO=S(=O)(c1ccc(NC(=S)NCc2ccc(F)cc2)cc1)N1CCOCC1
InChIInChI=1S/C18H20FN3O3S2/c19-15-3-1-14(2-4-15)13-20-18(26)21-16-5-7-17(8-6-16)27(23,24)22-9-11-25-12-10-22/h1-8H,9-13H2,(H2,20,21,26)
InChIKeyZLPUHKILNCUFLV-UHFFFAOYSA-N
MW409.51 g/mol
LogP2.33
Rot. Bonds5

About 1-[(4-fluorophenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea

1-[(4-fluorophenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea (PubChem CID 2210321) has the molecular formula C18H20FN3O3S2 and a molecular weight of 409.51 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
PubChem CID2210321
Molecular FormulaC18H20FN3O3S2
Molecular Weight409.51 g/mol
Exact Mass409.09
IUPAC Name1-[(4-fluorophenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
SMILESO=S(=O)(c1ccc(NC(=S)NCc2ccc(F)cc2)cc1)N1CCOCC1
InChIInChI=1S/C18H20FN3O3S2/c19-15-3-1-14(2-4-15)13-20-18(26)21-16-5-7-17(8-6-16)27(23,24)22-9-11-25-12-10-22/h1-8H,9-13H2,(H2,20,21,26)
InChIKeyZLPUHKILNCUFLV-UHFFFAOYSA-N
XLogP2.33
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 52.33
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

N-[4-({(2S)-2-[(morpholin-4-yl)methyl]pyrrolidin-1-yl}sulfonyl)phenyl]-N'-[4-(trifluoromethyl)phenyl]urea
CID 135144027
N-(2-morpholinoethyl)-3-(3-(4-(trifluoromethyl)phenyl)ureido)benzenesulfonamide
CID 24894562
1-(3-(Morpholinosulfonyl)phenyl)-3-(4-(trifluoromethyl)phenyl)urea
CID 24894570
1-(4-(Morpholinosulfonyl)phenyl)-3-(4-(trifluoromethyl)phenyl)urea
CID 24894571
4-[(2E)-3-phenylprop-2-en-1-yl]-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide
CID 1213452
1-[3-[(2-Fluorophenyl)sulfamoyl]phenyl]-3-(2-morpholin-4-ylethyl)thiourea
CID 3499709
1-[5-[(2,4-Dimethylphenyl)sulfamoyl]-2-methylphenyl]-3-(2-morpholin-4-ylethyl)thiourea
CID 4845546
N-({[4-(4-morpholinylsulfonyl)phenyl]amino}carbonothioyl)-3-phenylpropanamide
CID 1014410
N-(2-morpholinoethyl)-4-(3-(4-(trifluoromethyl)phenyl)ureido)benzenesulfonamide
CID 24894561
1-[(3-Fluorophenyl)methyl]-3-(4-piperidin-1-ylsulfonylphenyl)urea
CID 56928663
N-[(2-Fluorophenyl)methyl]-N'-[4-(piperidine-1-sulfonyl)phenyl]urea
CID 66610017
1-[(4-Fluorophenyl)methyl]-3-(4-piperidin-1-ylsulfonylphenyl)urea
CID 66610805

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea (CID 2210321) is 1-[(4-fluorophenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea is O=S(=O)(c1ccc(NC(=S)NCc2ccc(F)cc2)cc1)N1CCOCC1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The InChIKey is ZLPUHKILNCUFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O3S2/c19-15-3-1-14(2-4-15)13-20-18(26)21-16-5-7-17(8-6-16)27(23,24)22-9-11-25-12-10-22/h1-8H,9-13H2,(H2,20,21,26).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
1-[(4-fluorophenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea has a molecular weight of 409.51 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea is sourced from PubChem (CID 2210321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).