1-[4-[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea

C28H27FN4O3S2 — CID 175587774

IUPAC1-[4-[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea
SMILESCOc1ccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(NC(=S)NCc3ccncc3)cc2)cc1
InChIInChI=1S/C28H27FN4O3S2/c1-36-26-10-4-23(5-11-26)20-33(19-22-2-6-24(29)7-3-22)38(34,35)27-12-8-25(9-13-27)32-28(37)31-18-21-14-16-30-17-15-21/h2-17H,18-20H2,1H3,(H2,31,32,37)
InChIKeyVJSQIDHBVFXVHO-UHFFFAOYSA-N
MW550.68 g/mol
LogP5.11
Rot. Bonds10

About 1-[4-[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea

1-[4-[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea (PubChem CID 175587774) has the molecular formula C28H27FN4O3S2 and a molecular weight of 550.68 g/mol. Its IUPAC name is 1-[4-[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[4-[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea
PubChem CID175587774
Molecular FormulaC28H27FN4O3S2
Molecular Weight550.68 g/mol
Exact Mass550.15
IUPAC Name1-[4-[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea
SMILESCOc1ccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(NC(=S)NCc3ccncc3)cc2)cc1
InChIInChI=1S/C28H27FN4O3S2/c1-36-26-10-4-23(5-11-26)20-33(19-22-2-6-24(29)7-3-22)38(34,35)27-12-8-25(9-13-27)32-28(37)31-18-21-14-16-30-17-15-21/h2-17H,18-20H2,1H3,(H2,31,32,37)
InChIKeyVJSQIDHBVFXVHO-UHFFFAOYSA-N
XLogP5.11
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.68
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(4-fluorophenyl)methyl-[(4-phenylphenyl)methyl]sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 171778448
1-[4-[(3-bromophenyl)methyl-[(4-fluorophenyl)methyl]sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 171778417
2-[benzenesulfonyl-[(4-methoxyphenyl)methyl]amino]-N-[(4-fluorophenyl)methyl]acetamide
CID 134127150
1-[4-(dibenzylsulfamoyl)phenyl]-3-[(4-methoxybenzoyl)amino]thiourea
CID 23661275
[4-[[(4-acetamidophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3427654
1-(pyridin-4-ylmethyl)-3-(4-sulfamoylphenyl)thiourea
CID 3261165
N-[4-[[benzenesulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]phenyl]acetamide
CID 141361158
1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]thiourea
CID 4533202
N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-methoxy-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 42438893
2-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 113150992
4-[(4-methoxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide
CID 8684720
N-[4-[(2,6-difluorophenyl)methyl-[(4-fluorophenyl)methyl]sulfamoyl]phenyl]-2-pyridin-4-ylcyclopropane-1-carboxamide
CID 171778374

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea?
The IUPAC name of 1-[4-[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea (CID 175587774) is 1-[4-[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea.
What is the SMILES notation for 1-[4-[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea?
The canonical SMILES for 1-[4-[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea is COc1ccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(NC(=S)NCc3ccncc3)cc2)cc1.
What is the InChIKey of 1-[4-[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea?
The InChIKey is VJSQIDHBVFXVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O3S2/c1-36-26-10-4-23(5-11-26)20-33(19-22-2-6-24(29)7-3-22)38(34,35)27-12-8-25(9-13-27)32-28(37)31-18-21-14-16-30-17-15-21/h2-17H,18-20H2,1H3,(H2,31,32,37).
What are the key properties of 1-[4-[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea?
1-[4-[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea has a molecular weight of 550.68 g/mol, XLogP of 5.11, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea is sourced from PubChem (CID 175587774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).