1-[3-[(2-fluorophenyl)sulfamoyl]phenyl]-3-(furan-2-ylmethyl)thiourea

C18H16FN3O3S2 — CID 8614305

IUPAC1-[3-[(2-fluorophenyl)sulfamoyl]phenyl]-3-(furan-2-ylmethyl)thiourea
SMILESO=S(=O)(Nc1ccccc1F)c1cccc(NC(=S)NCc2ccco2)c1
InChIInChI=1S/C18H16FN3O3S2/c19-16-8-1-2-9-17(16)22-27(23,24)15-7-3-5-13(11-15)21-18(26)20-12-14-6-4-10-25-14/h1-11,22H,12H2,(H2,20,21,26)
InChIKeyVKCBITQVRDDFHU-UHFFFAOYSA-N
MW405.48 g/mol
LogP3.71
Rot. Bonds6

About 1-[3-[(2-fluorophenyl)sulfamoyl]phenyl]-3-(furan-2-ylmethyl)thiourea

1-[3-[(2-fluorophenyl)sulfamoyl]phenyl]-3-(furan-2-ylmethyl)thiourea (PubChem CID 8614305) has the molecular formula C18H16FN3O3S2 and a molecular weight of 405.48 g/mol. Its IUPAC name is 1-[3-[(2-fluorophenyl)sulfamoyl]phenyl]-3-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[3-[(2-fluorophenyl)sulfamoyl]phenyl]-3-(furan-2-ylmethyl)thiourea
PubChem CID8614305
Molecular FormulaC18H16FN3O3S2
Molecular Weight405.48 g/mol
Exact Mass405.06
IUPAC Name1-[3-[(2-fluorophenyl)sulfamoyl]phenyl]-3-(furan-2-ylmethyl)thiourea
SMILESO=S(=O)(Nc1ccccc1F)c1cccc(NC(=S)NCc2ccco2)c1
InChIInChI=1S/C18H16FN3O3S2/c19-16-8-1-2-9-17(16)22-27(23,24)15-7-3-5-13(11-15)21-18(26)20-12-14-6-4-10-25-14/h1-11,22H,12H2,(H2,20,21,26)
InChIKeyVKCBITQVRDDFHU-UHFFFAOYSA-N
XLogP3.71
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.71
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-[3-[(2-fluorophenyl)sulfamoyl]phenyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8614308
1-(2-fluorophenyl)-3-[3-[(2-fluorophenyl)sulfamoyl]phenyl]urea
CID 4803235
1-[3-(furan-2-ylmethylsulfamoyl)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 9114927
N-(2-fluorophenyl)-3-(furan-2-ylmethylsulfamoyl)benzamide
CID 24639632
2-[[3-(dimethylsulfamoyl)phenyl]carbamothioylamino]-N-(furan-2-ylmethyl)acetamide
CID 8561609
N-benzyl-3-(furan-2-ylmethylcarbamothioylamino)benzamide
CID 2211304
1-(3-cyanophenyl)-3-(furan-2-ylmethyl)thiourea
CID 8614906
4-(diethylsulfamoyl)-N-[[3-[(2-fluorophenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 3601471
3-[(2-fluorophenyl)sulfamoyl]-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide
CID 31833131
3-[[2-(2-fluoroanilino)acetyl]amino]-N-(furan-2-ylmethyl)benzamide
CID 54818535
N-ethyl-3-[[3-[(2-fluorophenyl)sulfamoyl]benzoyl]amino]benzamide
CID 55406945
1-methyl-3-[3-(phenylsulfamoyl)phenyl]thiourea
CID 43075994

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-fluorophenyl)sulfamoyl]phenyl]-3-(furan-2-ylmethyl)thiourea?
The IUPAC name of 1-[3-[(2-fluorophenyl)sulfamoyl]phenyl]-3-(furan-2-ylmethyl)thiourea (CID 8614305) is 1-[3-[(2-fluorophenyl)sulfamoyl]phenyl]-3-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[3-[(2-fluorophenyl)sulfamoyl]phenyl]-3-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[3-[(2-fluorophenyl)sulfamoyl]phenyl]-3-(furan-2-ylmethyl)thiourea is O=S(=O)(Nc1ccccc1F)c1cccc(NC(=S)NCc2ccco2)c1.
What is the InChIKey of 1-[3-[(2-fluorophenyl)sulfamoyl]phenyl]-3-(furan-2-ylmethyl)thiourea?
The InChIKey is VKCBITQVRDDFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O3S2/c19-16-8-1-2-9-17(16)22-27(23,24)15-7-3-5-13(11-15)21-18(26)20-12-14-6-4-10-25-14/h1-11,22H,12H2,(H2,20,21,26).
What are the key properties of 1-[3-[(2-fluorophenyl)sulfamoyl]phenyl]-3-(furan-2-ylmethyl)thiourea?
1-[3-[(2-fluorophenyl)sulfamoyl]phenyl]-3-(furan-2-ylmethyl)thiourea has a molecular weight of 405.48 g/mol, XLogP of 3.71, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-fluorophenyl)sulfamoyl]phenyl]-3-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 8614305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).