1-(pyridin-4-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]methylsulfamoyl]phenyl]thiourea

C21H19F3N4O3S2 — CID 175587630

IUPAC1-(pyridin-4-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]methylsulfamoyl]phenyl]thiourea
SMILESO=S(=O)(NCc1ccccc1OC(F)(F)F)c1ccc(NC(=S)NCc2ccncc2)cc1
InChIInChI=1S/C21H19F3N4O3S2/c22-21(23,24)31-19-4-2-1-3-16(19)14-27-33(29,30)18-7-5-17(6-8-18)28-20(32)26-13-15-9-11-25-12-10-15/h1-12,27H,13-14H2,(H2,26,28,32)
InChIKeyWDSASAVVHQWKKY-UHFFFAOYSA-N
MW496.54 g/mol
LogP3.95
Rot. Bonds8

About 1-(pyridin-4-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]methylsulfamoyl]phenyl]thiourea

1-(pyridin-4-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]methylsulfamoyl]phenyl]thiourea (PubChem CID 175587630) has the molecular formula C21H19F3N4O3S2 and a molecular weight of 496.54 g/mol. Its IUPAC name is 1-(pyridin-4-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]methylsulfamoyl]phenyl]thiourea.

Molecular Properties

Compound Name1-(pyridin-4-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]methylsulfamoyl]phenyl]thiourea
PubChem CID175587630
Molecular FormulaC21H19F3N4O3S2
Molecular Weight496.54 g/mol
Exact Mass496.09
IUPAC Name1-(pyridin-4-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]methylsulfamoyl]phenyl]thiourea
SMILESO=S(=O)(NCc1ccccc1OC(F)(F)F)c1ccc(NC(=S)NCc2ccncc2)cc1
InChIInChI=1S/C21H19F3N4O3S2/c22-21(23,24)31-19-4-2-1-3-16(19)14-27-33(29,30)18-7-5-17(6-8-18)28-20(32)26-13-15-9-11-25-12-10-15/h1-12,27H,13-14H2,(H2,26,28,32)
InChIKeyWDSASAVVHQWKKY-UHFFFAOYSA-N
XLogP3.95
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(pyridin-4-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]methylsulfamoyl]phenyl]urea
CID 135223136
1-[4-[(2-fluorophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea
CID 175587592
1-[4-[(3-fluorophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea
CID 175587898
1-[4-[(2,5-dichlorophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea
CID 175587617
4-ethyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 3869376
1-[4-[(2-bromophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 171778499
4-[[2-(trifluoromethoxy)phenyl]methylsulfamoyl]benzamide
CID 46657919
1-(pyridin-4-ylmethyl)-3-(4-sulfamoylphenyl)thiourea
CID 3261165
1-[4-[[2-(dimethylamino)phenyl]methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 135222662
4-N,4-N-diethyl-1-N-[[2-(trifluoromethoxy)phenyl]methyl]benzene-1,4-disulfonamide
CID 24556290
1-[4-(benzylsulfamoyl)phenyl]-3-phenylthiourea
CID 4928890
1-[4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylsulfamoyl]phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea
CID 11685488

Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-4-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]methylsulfamoyl]phenyl]thiourea?
The IUPAC name of 1-(pyridin-4-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]methylsulfamoyl]phenyl]thiourea (CID 175587630) is 1-(pyridin-4-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]methylsulfamoyl]phenyl]thiourea.
What is the SMILES notation for 1-(pyridin-4-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]methylsulfamoyl]phenyl]thiourea?
The canonical SMILES for 1-(pyridin-4-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]methylsulfamoyl]phenyl]thiourea is O=S(=O)(NCc1ccccc1OC(F)(F)F)c1ccc(NC(=S)NCc2ccncc2)cc1.
What is the InChIKey of 1-(pyridin-4-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]methylsulfamoyl]phenyl]thiourea?
The InChIKey is WDSASAVVHQWKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O3S2/c22-21(23,24)31-19-4-2-1-3-16(19)14-27-33(29,30)18-7-5-17(6-8-18)28-20(32)26-13-15-9-11-25-12-10-15/h1-12,27H,13-14H2,(H2,26,28,32).
What are the key properties of 1-(pyridin-4-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]methylsulfamoyl]phenyl]thiourea?
1-(pyridin-4-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]methylsulfamoyl]phenyl]thiourea has a molecular weight of 496.54 g/mol, XLogP of 3.95, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-4-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]methylsulfamoyl]phenyl]thiourea is sourced from PubChem (CID 175587630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).