(Z)-3-(4-tert-butylphenyl)-2-fluoro-N-[[4-(methanesulfonamido)phenyl]methyl]prop-2-enethioamide

C21H25FN2O2S2 — CID 11855312

IUPAC(Z)-3-(4-tert-butylphenyl)-2-fluoro-N-[[4-(methanesulfonamido)phenyl]methyl]prop-2-enethioamide
SMILESCC(C)(C)c1ccc(/C=C(\F)C(=S)NCc2ccc(NS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C21H25FN2O2S2/c1-21(2,3)17-9-5-15(6-10-17)13-19(22)20(27)23-14-16-7-11-18(12-8-16)24-28(4,25)26/h5-13,24H,14H2,1-4H3,(H,23,27)/b19-13-
InChIKeyCSBSQIZVSKELJT-UYRXBGFRSA-N
MW420.58 g/mol
LogP4.78
Rot. Bonds6

About (Z)-3-(4-tert-butylphenyl)-2-fluoro-N-[[4-(methanesulfonamido)phenyl]methyl]prop-2-enethioamide

(Z)-3-(4-tert-butylphenyl)-2-fluoro-N-[[4-(methanesulfonamido)phenyl]methyl]prop-2-enethioamide (PubChem CID 11855312) has the molecular formula C21H25FN2O2S2 and a molecular weight of 420.58 g/mol. Its IUPAC name is (Z)-3-(4-tert-butylphenyl)-2-fluoro-N-[[4-(methanesulfonamido)phenyl]methyl]prop-2-enethioamide.

Molecular Properties

Compound Name(Z)-3-(4-tert-butylphenyl)-2-fluoro-N-[[4-(methanesulfonamido)phenyl]methyl]prop-2-enethioamide
PubChem CID11855312
Molecular FormulaC21H25FN2O2S2
Molecular Weight420.58 g/mol
Exact Mass420.13
IUPAC Name(Z)-3-(4-tert-butylphenyl)-2-fluoro-N-[[4-(methanesulfonamido)phenyl]methyl]prop-2-enethioamide
SMILESCC(C)(C)c1ccc(/C=C(\F)C(=S)NCc2ccc(NS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C21H25FN2O2S2/c1-21(2,3)17-9-5-15(6-10-17)13-19(22)20(27)23-14-16-7-11-18(12-8-16)24-28(4,25)26/h5-13,24H,14H2,1-4H3,(H,23,27)/b19-13-
InChIKeyCSBSQIZVSKELJT-UYRXBGFRSA-N
XLogP4.78
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(4-tert-butylphenyl)-N-[[4-(methanesulfonamido)phenyl]methyl]propanethioamide
CID 11855045
1-[(4-tert-butylphenyl)methyl]-3-[[2-fluoro-5-(methanesulfonamido)phenyl]methyl]thiourea
CID 59088078
1-[(4-tert-butylphenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methyl]-1-sulfanylurea
CID 91516144
3-(4-tert-butylphenyl)-N-[2-[4-(methanesulfonamido)phenyl]ethyl]propanethioamide
CID 87894228
1-[(4-tert-butylphenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]thiourea
CID 59088037
1-[[4-(methanesulfonamido)phenyl]methyl]-3-[(4-triethylsilylphenyl)methyl]thiourea
CID 46229465
1-[[4-tert-butyl-2-(2-methoxyethoxy)phenyl]methyl]-3-[[4-(methanesulfonamido)phenyl]methyl]thiourea
CID 10277449
N-[[4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 57203958
1-[[4-(methanesulfonamido)phenyl]methyl]-3-[[4-(2-methoxy-3,3-dimethylbutoxy)phenyl]methyl]thiourea
CID 87702113
potassium;2-(4-tert-butylphenyl)ethyl-hydroxyazanide;N-(4-methylphenyl)methanesulfonamide
CID 142885263
1-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea
CID 11625640
5-[1-[(4-tert-butylphenyl)methylcarbamothioylamino]ethyl]-2-(methanesulfonamido)benzoic acid
CID 11190458

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-tert-butylphenyl)-2-fluoro-N-[[4-(methanesulfonamido)phenyl]methyl]prop-2-enethioamide?
The IUPAC name of (Z)-3-(4-tert-butylphenyl)-2-fluoro-N-[[4-(methanesulfonamido)phenyl]methyl]prop-2-enethioamide (CID 11855312) is (Z)-3-(4-tert-butylphenyl)-2-fluoro-N-[[4-(methanesulfonamido)phenyl]methyl]prop-2-enethioamide.
What is the SMILES notation for (Z)-3-(4-tert-butylphenyl)-2-fluoro-N-[[4-(methanesulfonamido)phenyl]methyl]prop-2-enethioamide?
The canonical SMILES for (Z)-3-(4-tert-butylphenyl)-2-fluoro-N-[[4-(methanesulfonamido)phenyl]methyl]prop-2-enethioamide is CC(C)(C)c1ccc(/C=C(\F)C(=S)NCc2ccc(NS(C)(=O)=O)cc2)cc1.
What is the InChIKey of (Z)-3-(4-tert-butylphenyl)-2-fluoro-N-[[4-(methanesulfonamido)phenyl]methyl]prop-2-enethioamide?
The InChIKey is CSBSQIZVSKELJT-UYRXBGFRSA-N. The full InChI is InChI=1S/C21H25FN2O2S2/c1-21(2,3)17-9-5-15(6-10-17)13-19(22)20(27)23-14-16-7-11-18(12-8-16)24-28(4,25)26/h5-13,24H,14H2,1-4H3,(H,23,27)/b19-13-.
What are the key properties of (Z)-3-(4-tert-butylphenyl)-2-fluoro-N-[[4-(methanesulfonamido)phenyl]methyl]prop-2-enethioamide?
(Z)-3-(4-tert-butylphenyl)-2-fluoro-N-[[4-(methanesulfonamido)phenyl]methyl]prop-2-enethioamide has a molecular weight of 420.58 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-tert-butylphenyl)-2-fluoro-N-[[4-(methanesulfonamido)phenyl]methyl]prop-2-enethioamide is sourced from PubChem (CID 11855312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).