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

C20H19FN4O2S2 — CID 175587898

IUPAC1-[4-[(3-fluorophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea
SMILESO=S(=O)(NCc1cccc(F)c1)c1ccc(NC(=S)NCc2ccncc2)cc1
InChIInChI=1S/C20H19FN4O2S2/c21-17-3-1-2-16(12-17)14-24-29(26,27)19-6-4-18(5-7-19)25-20(28)23-13-15-8-10-22-11-9-15/h1-12,24H,13-14H2,(H2,23,25,28)
InChIKeyDFTKSHYDYJVCMO-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.19
Rot. Bonds7

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

1-[4-[(3-fluorophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea (PubChem CID 175587898) has the molecular formula C20H19FN4O2S2 and a molecular weight of 430.53 g/mol. Its IUPAC name is 1-[4-[(3-fluorophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[4-[(3-fluorophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea
PubChem CID175587898
Molecular FormulaC20H19FN4O2S2
Molecular Weight430.53 g/mol
Exact Mass430.09
IUPAC Name1-[4-[(3-fluorophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea
SMILESO=S(=O)(NCc1cccc(F)c1)c1ccc(NC(=S)NCc2ccncc2)cc1
InChIInChI=1S/C20H19FN4O2S2/c21-17-3-1-2-16(12-17)14-24-29(26,27)19-6-4-18(5-7-19)25-20(28)23-13-15-8-10-22-11-9-15/h1-12,24H,13-14H2,(H2,23,25,28)
InChIKeyDFTKSHYDYJVCMO-UHFFFAOYSA-N
XLogP3.19
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(2-fluorophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea
CID 175587592
1-[4-[(3-methylphenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 135222648
1-[4-[(2,5-dichlorophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea
CID 175587617
1-(pyridin-4-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]methylsulfamoyl]phenyl]thiourea
CID 175587630
N-[(3-fluorophenyl)methyl]-4-(methylamino)benzenesulfonamide
CID 43332122
1-(pyridin-4-ylmethyl)-3-(4-sulfamoylphenyl)thiourea
CID 3261165
1-[4-(benzylsulfamoyl)phenyl]-3-phenylthiourea
CID 4928890
3-fluoro-N-[(3-fluorophenyl)methyl]benzenesulfonamide
CID 25046873
N-[(3-fluorophenyl)methyl]-4-(pyridin-4-ylmethylcarbamoylamino)benzamide
CID 135222520
1-(3-fluorophenyl)-N-(pyridin-4-ylmethyl)methanesulfonamide
CID 84593439
1-[3-(benzylsulfamoyl)phenyl]-3-(pyridin-4-ylmethyl)urea
CID 135231284
N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-4-fluorobenzamide
CID 4929080

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-fluorophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea?
The IUPAC name of 1-[4-[(3-fluorophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea (CID 175587898) is 1-[4-[(3-fluorophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea.
What is the SMILES notation for 1-[4-[(3-fluorophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea?
The canonical SMILES for 1-[4-[(3-fluorophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea is O=S(=O)(NCc1cccc(F)c1)c1ccc(NC(=S)NCc2ccncc2)cc1.
What is the InChIKey of 1-[4-[(3-fluorophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea?
The InChIKey is DFTKSHYDYJVCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O2S2/c21-17-3-1-2-16(12-17)14-24-29(26,27)19-6-4-18(5-7-19)25-20(28)23-13-15-8-10-22-11-9-15/h1-12,24H,13-14H2,(H2,23,25,28).
What are the key properties of 1-[4-[(3-fluorophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea?
1-[4-[(3-fluorophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea has a molecular weight of 430.53 g/mol, XLogP of 3.19, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-fluorophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea is sourced from PubChem (CID 175587898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).