1-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea

C19H24FN3O2S3 — CID 100698893

IUPAC1-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
SMILESCN(c1cccc(NC(=S)NCCCSCc2ccc(F)cc2)c1)S(C)(=O)=O
InChIInChI=1S/C19H24FN3O2S3/c1-23(28(2,24)25)18-6-3-5-17(13-18)22-19(26)21-11-4-12-27-14-15-7-9-16(20)10-8-15/h3,5-10,13H,4,11-12,14H2,1-2H3,(H2,21,22,26)
InChIKeyGJSGYFZXSAPLPL-UHFFFAOYSA-N
MW441.62 g/mol
LogP3.83
Rot. Bonds9

About 1-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea

1-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea (PubChem CID 100698893) has the molecular formula C19H24FN3O2S3 and a molecular weight of 441.62 g/mol. Its IUPAC name is 1-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea.

Molecular Properties

Compound Name1-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
PubChem CID100698893
Molecular FormulaC19H24FN3O2S3
Molecular Weight441.62 g/mol
Exact Mass441.10
IUPAC Name1-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
SMILESCN(c1cccc(NC(=S)NCCCSCc2ccc(F)cc2)c1)S(C)(=O)=O
InChIInChI=1S/C19H24FN3O2S3/c1-23(28(2,24)25)18-6-3-5-17(13-18)22-19(26)21-11-4-12-27-14-15-7-9-16(20)10-8-15/h3,5-10,13H,4,11-12,14H2,1-2H3,(H2,21,22,26)
InChIKeyGJSGYFZXSAPLPL-UHFFFAOYSA-N
XLogP3.83
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.62
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100607309
1-(3-bromophenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea
CID 100698530
1-(3-cyclohexylsulfanylpropyl)-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100689630
1-(3-ethoxyphenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea
CID 100699018
1-[3-(4-methoxyphenyl)propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100677505
1-[3-(3,4-dimethoxyphenyl)propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100703468
1-benzyl-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100583194
1-(3-chloro-4-fluorophenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea
CID 100698848
1-[2-(2-chlorophenoxy)ethyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100749935
1-[2-(4-methoxy-N-methylanilino)ethyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100754476
1-[2-(N-ethyl-4-methylanilino)ethyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100753326
1-[3-(2-ethylpiperidin-1-yl)propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 133154559

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea?
The IUPAC name of 1-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea (CID 100698893) is 1-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea.
What is the SMILES notation for 1-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea?
The canonical SMILES for 1-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea is CN(c1cccc(NC(=S)NCCCSCc2ccc(F)cc2)c1)S(C)(=O)=O.
What is the InChIKey of 1-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea?
The InChIKey is GJSGYFZXSAPLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O2S3/c1-23(28(2,24)25)18-6-3-5-17(13-18)22-19(26)21-11-4-12-27-14-15-7-9-16(20)10-8-15/h3,5-10,13H,4,11-12,14H2,1-2H3,(H2,21,22,26).
What are the key properties of 1-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea?
1-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea has a molecular weight of 441.62 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea is sourced from PubChem (CID 100698893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).