3-(3,4-dimethylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanethioamide

C19H23FN2O2S2 — CID 11855577

IUPAC3-(3,4-dimethylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanethioamide
SMILESCc1ccc(CCC(=S)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1C
InChIInChI=1S/C19H23FN2O2S2/c1-13-4-5-15(10-14(13)2)7-9-19(25)21-12-16-6-8-18(17(20)11-16)22-26(3,23)24/h4-6,8,10-11,22H,7,9,12H2,1-3H3,(H,21,25)
InChIKeyLDIOVQVYRVNTDD-UHFFFAOYSA-N
MW394.54 g/mol
LogP3.86
Rot. Bonds7

About 3-(3,4-dimethylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanethioamide

3-(3,4-dimethylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanethioamide (PubChem CID 11855577) has the molecular formula C19H23FN2O2S2 and a molecular weight of 394.54 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanethioamide.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanethioamide
PubChem CID11855577
Molecular FormulaC19H23FN2O2S2
Molecular Weight394.54 g/mol
Exact Mass394.12
IUPAC Name3-(3,4-dimethylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanethioamide
SMILESCc1ccc(CCC(=S)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1C
InChIInChI=1S/C19H23FN2O2S2/c1-13-4-5-15(10-14(13)2)7-9-19(25)21-12-16-6-8-18(17(20)11-16)22-26(3,23)24/h4-6,8,10-11,22H,7,9,12H2,1-3H3,(H,21,25)
InChIKeyLDIOVQVYRVNTDD-UHFFFAOYSA-N
XLogP3.86
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
1-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-(2-phenylethyl)thiourea
CID 10156688
3-(4-tert-butylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanamide
CID 44574354
N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-2-(4-methylphenoxy)acetamide
CID 71156789
1-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-(naphthalen-1-ylmethyl)thiourea
CID 11683150
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
3-(4-tert-butylphenyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]propanamide;3-(4-tert-butylphenyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]propanethioamide
CID 87893830
3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanamide
CID 44574006
2-[(4-tert-butylphenyl)methyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]butanethioamide
CID 11856129
2-[3-fluoro-4-(methanesulfonamido)phenyl]acetamide
CID 68721183

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanethioamide?
The IUPAC name of 3-(3,4-dimethylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanethioamide (CID 11855577) is 3-(3,4-dimethylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanethioamide.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanethioamide?
The canonical SMILES for 3-(3,4-dimethylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanethioamide is Cc1ccc(CCC(=S)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanethioamide?
The InChIKey is LDIOVQVYRVNTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O2S2/c1-13-4-5-15(10-14(13)2)7-9-19(25)21-12-16-6-8-18(17(20)11-16)22-26(3,23)24/h4-6,8,10-11,22H,7,9,12H2,1-3H3,(H,21,25).
What are the key properties of 3-(3,4-dimethylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanethioamide?
3-(3,4-dimethylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanethioamide has a molecular weight of 394.54 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanethioamide is sourced from PubChem (CID 11855577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).