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

C20H19FN4O2S2 — CID 175587592

IUPAC1-[4-[(2-fluorophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea
SMILESO=S(=O)(NCc1ccccc1F)c1ccc(NC(=S)NCc2ccncc2)cc1
InChIInChI=1S/C20H19FN4O2S2/c21-19-4-2-1-3-16(19)14-24-29(26,27)18-7-5-17(6-8-18)25-20(28)23-13-15-9-11-22-12-10-15/h1-12,24H,13-14H2,(H2,23,25,28)
InChIKeyAWTNPYWVCXSAGI-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.19
Rot. Bonds7

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

1-[4-[(2-fluorophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea (PubChem CID 175587592) has the molecular formula C20H19FN4O2S2 and a molecular weight of 430.53 g/mol. Its IUPAC name is 1-[4-[(2-fluorophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[4-[(2-fluorophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea
PubChem CID175587592
Molecular FormulaC20H19FN4O2S2
Molecular Weight430.53 g/mol
Exact Mass430.09
IUPAC Name1-[4-[(2-fluorophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea
SMILESO=S(=O)(NCc1ccccc1F)c1ccc(NC(=S)NCc2ccncc2)cc1
InChIInChI=1S/C20H19FN4O2S2/c21-19-4-2-1-3-16(19)14-24-29(26,27)18-7-5-17(6-8-18)25-20(28)23-13-15-9-11-22-12-10-15/h1-12,24H,13-14H2,(H2,23,25,28)
InChIKeyAWTNPYWVCXSAGI-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-(pyridin-4-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]methylsulfamoyl]phenyl]thiourea
CID 175587630
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
(E)-N-[4-[(2-fluorophenyl)methylsulfamoyl]phenyl]-3-pyridin-4-ylprop-2-enamide
CID 171778479
1-[4-[(2-bromophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 171778499
1-(pyridin-4-ylmethyl)-3-(4-sulfamoylphenyl)thiourea
CID 3261165
1-[4-[[2-(dimethylamino)phenyl]methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 135222662
1-(pyridin-4-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]methylsulfamoyl]phenyl]urea
CID 135223136
1-[4-(benzylsulfamoyl)phenyl]-3-phenylthiourea
CID 4928890
4-(ethylaminomethyl)-N-[(2-fluorophenyl)methyl]benzenesulfonamide
CID 28715737
1-[(2-fluorophenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100763318
2-[(4-acetamidophenyl)sulfonylamino]-N-(pyridin-4-ylmethyl)acetamide
CID 112993213

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-fluorophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea?
The IUPAC name of 1-[4-[(2-fluorophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea (CID 175587592) is 1-[4-[(2-fluorophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea.
What is the SMILES notation for 1-[4-[(2-fluorophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea?
The canonical SMILES for 1-[4-[(2-fluorophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea is O=S(=O)(NCc1ccccc1F)c1ccc(NC(=S)NCc2ccncc2)cc1.
What is the InChIKey of 1-[4-[(2-fluorophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea?
The InChIKey is AWTNPYWVCXSAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O2S2/c21-19-4-2-1-3-16(19)14-24-29(26,27)18-7-5-17(6-8-18)25-20(28)23-13-15-9-11-22-12-10-15/h1-12,24H,13-14H2,(H2,23,25,28).
What are the key properties of 1-[4-[(2-fluorophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea?
1-[4-[(2-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-[(2-fluorophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea is sourced from PubChem (CID 175587592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).