1-[3-[(2-fluorophenyl)sulfamoyl]phenyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

C18H20FN3O3S2 — CID 8614308

IUPAC1-[3-[(2-fluorophenyl)sulfamoyl]phenyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESO=S(=O)(Nc1ccccc1F)c1cccc(NC(=S)NC[C@@H]2CCCO2)c1
InChIInChI=1S/C18H20FN3O3S2/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/h1-3,5,7-9,11,14,22H,4,6,10,12H2,(H2,20,21,26)/t14-/m0/s1
InChIKeyRFTPWPDVNFVYIH-AWEZNQCLSA-N
MW409.51 g/mol
LogP3.09
Rot. Bonds6

About 1-[3-[(2-fluorophenyl)sulfamoyl]phenyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

1-[3-[(2-fluorophenyl)sulfamoyl]phenyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 8614308) has the molecular formula C18H20FN3O3S2 and a molecular weight of 409.51 g/mol. Its IUPAC name is 1-[3-[(2-fluorophenyl)sulfamoyl]phenyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[3-[(2-fluorophenyl)sulfamoyl]phenyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID8614308
Molecular FormulaC18H20FN3O3S2
Molecular Weight409.51 g/mol
Exact Mass409.09
IUPAC Name1-[3-[(2-fluorophenyl)sulfamoyl]phenyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESO=S(=O)(Nc1ccccc1F)c1cccc(NC(=S)NC[C@@H]2CCCO2)c1
InChIInChI=1S/C18H20FN3O3S2/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/h1-3,5,7-9,11,14,22H,4,6,10,12H2,(H2,20,21,26)/t14-/m0/s1
InChIKeyRFTPWPDVNFVYIH-AWEZNQCLSA-N
XLogP3.09
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.09
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-(furan-2-ylmethylsulfamoyl)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 9114927
N-[3-[(2-fluorophenyl)sulfamoyl]phenyl]-4-(oxolan-2-ylmethoxy)benzamide
CID 42910606
4-[(2-fluorophenyl)sulfamoyl]-N-(oxolan-2-ylmethyl)benzamide
CID 24980882
5-[(2-fluorophenyl)sulfamoyl]-2-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 2496418
1-[3-[(2-fluorophenyl)sulfamoyl]phenyl]-3-(furan-2-ylmethyl)thiourea
CID 8614305
1-[[(2R)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 883340
N-(oxolan-2-ylmethyl)-3-(phenylsulfamoyl)benzamide
CID 19257393
2-[(2,6-difluorophenyl)sulfonylamino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 8843734
1-(2-aminophenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 131865654
1-(3,5-difluorophenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 27600507
3-[(2-chlorophenyl)sulfamoyl]-N-(oxolan-2-ylmethyl)benzamide
CID 18108761
2-[(4-fluoro-3-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 133189831

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-fluorophenyl)sulfamoyl]phenyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[3-[(2-fluorophenyl)sulfamoyl]phenyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 8614308) is 1-[3-[(2-fluorophenyl)sulfamoyl]phenyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[3-[(2-fluorophenyl)sulfamoyl]phenyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[3-[(2-fluorophenyl)sulfamoyl]phenyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is O=S(=O)(Nc1ccccc1F)c1cccc(NC(=S)NC[C@@H]2CCCO2)c1.
What is the InChIKey of 1-[3-[(2-fluorophenyl)sulfamoyl]phenyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is RFTPWPDVNFVYIH-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20FN3O3S2/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/h1-3,5,7-9,11,14,22H,4,6,10,12H2,(H2,20,21,26)/t14-/m0/s1.
What are the key properties of 1-[3-[(2-fluorophenyl)sulfamoyl]phenyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
1-[3-[(2-fluorophenyl)sulfamoyl]phenyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 409.51 g/mol, XLogP of 3.09, 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-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 8614308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).