1-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-(2-phenylethyl)thiourea

C17H20FN3O2S2 — CID 10156688

IUPAC1-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-(2-phenylethyl)thiourea
SMILESCS(=O)(=O)Nc1ccc(CNC(=S)NCCc2ccccc2)cc1F
InChIInChI=1S/C17H20FN3O2S2/c1-25(22,23)21-16-8-7-14(11-15(16)18)12-20-17(24)19-10-9-13-5-3-2-4-6-13/h2-8,11,21H,9-10,12H2,1H3,(H2,19,20,24)
InChIKeyNZCNYRMFPBIETM-UHFFFAOYSA-N
MW381.50 g/mol
LogP2.40
Rot. Bonds7

About 1-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-(2-phenylethyl)thiourea

1-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-(2-phenylethyl)thiourea (PubChem CID 10156688) has the molecular formula C17H20FN3O2S2 and a molecular weight of 381.50 g/mol. Its IUPAC name is 1-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-(2-phenylethyl)thiourea
PubChem CID10156688
Molecular FormulaC17H20FN3O2S2
Molecular Weight381.50 g/mol
Exact Mass381.10
IUPAC Name1-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-(2-phenylethyl)thiourea
SMILESCS(=O)(=O)Nc1ccc(CNC(=S)NCCc2ccccc2)cc1F
InChIInChI=1S/C17H20FN3O2S2/c1-25(22,23)21-16-8-7-14(11-15(16)18)12-20-17(24)19-10-9-13-5-3-2-4-6-13/h2-8,11,21H,9-10,12H2,1H3,(H2,19,20,24)
InChIKeyNZCNYRMFPBIETM-UHFFFAOYSA-N
XLogP2.40
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-(naphthalen-1-ylmethyl)thiourea
CID 11683150
2-(4-chlorophenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]ethanethioamide
CID 11855579
N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-2-(4-propan-2-ylphenyl)ethanethioamide
CID 11855580
3-(3,4-dimethylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanethioamide
CID 11855577
3-(4-tert-butylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanamide
CID 44574354
1-[(4-methylsulfanylphenyl)methyl]-3-(2-phenylethyl)thiourea
CID 3783893
1-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea
CID 11625640
(E)-3-(4-chlorophenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enethioamide
CID 11855578
1-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[(E)-11-hydroxyheptadec-8-enyl]thiourea
CID 11670977
(E)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-phenylethyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 24993172
N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-2-(4-methylphenoxy)acetamide
CID 71156789
1-[(5-fluoro-2-methylphenyl)methyl]-3-(2-phenylethyl)thiourea
CID 3748869

Frequently Asked Questions

What is the IUPAC name of 1-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-(2-phenylethyl)thiourea (CID 10156688) is 1-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-(2-phenylethyl)thiourea is CS(=O)(=O)Nc1ccc(CNC(=S)NCCc2ccccc2)cc1F.
What is the InChIKey of 1-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-(2-phenylethyl)thiourea?
The InChIKey is NZCNYRMFPBIETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O2S2/c1-25(22,23)21-16-8-7-14(11-15(16)18)12-20-17(24)19-10-9-13-5-3-2-4-6-13/h2-8,11,21H,9-10,12H2,1H3,(H2,19,20,24).
What are the key properties of 1-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-(2-phenylethyl)thiourea?
1-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-(2-phenylethyl)thiourea has a molecular weight of 381.50 g/mol, XLogP of 2.40, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 10156688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).