2-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]but-3-enyl]propane-2-sulfinamide

C18H24N2OS2 — CID 171105161

IUPAC2-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]but-3-enyl]propane-2-sulfinamide
SMILESC=CC[C@H](NS(=O)C(C)(C)C)c1ccc(-c2scnc2C)cc1
InChIInChI=1S/C18H24N2OS2/c1-6-7-16(20-23(21)18(3,4)5)14-8-10-15(11-9-14)17-13(2)19-12-22-17/h6,8-12,16,20H,1,7H2,2-5H3/t16-,23?/m0/s1
InChIKeyLVSHVLOGILRHRR-GZWBLTSWSA-N
MW348.54 g/mol
LogP4.79
Rot. Bonds6

About 2-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]but-3-enyl]propane-2-sulfinamide

2-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]but-3-enyl]propane-2-sulfinamide (PubChem CID 171105161) has the molecular formula C18H24N2OS2 and a molecular weight of 348.54 g/mol. Its IUPAC name is 2-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]but-3-enyl]propane-2-sulfinamide.

Molecular Properties

Compound Name2-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]but-3-enyl]propane-2-sulfinamide
PubChem CID171105161
Molecular FormulaC18H24N2OS2
Molecular Weight348.54 g/mol
Exact Mass348.13
IUPAC Name2-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]but-3-enyl]propane-2-sulfinamide
SMILESC=CC[C@H](NS(=O)C(C)(C)C)c1ccc(-c2scnc2C)cc1
InChIInChI=1S/C18H24N2OS2/c1-6-7-16(20-23(21)18(3,4)5)14-8-10-15(11-9-14)17-13(2)19-12-22-17/h6,8-12,16,20H,1,7H2,2-5H3/t16-,23?/m0/s1
InChIKeyLVSHVLOGILRHRR-GZWBLTSWSA-N
XLogP4.79
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.54
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[(1R)-1-(4-methylphenyl)but-3-enyl]propane-2-sulfinamide
CID 101416898
N-[(1S)-1-(4-methoxyphenyl)but-3-enyl]-2-methylpropane-2-sulfinamide
CID 101416899
(R)-N-[(1S)-1-[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 170699658
5-[4-[(2S)-but-3-en-2-yl]phenyl]-4-methyl-1,3-thiazole
CID 156886524
formaldehyde;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine
CID 163374182
N-[(1S)-1-(5-chloro-3-pyridinyl)but-3-enyl]-2-methylpropane-2-sulfinamide
CID 118277373
ethane;4-methyl-5-(4-methylphenyl)-1,3-thiazole
CID 156851577
N-tert-butyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide
CID 171108393
N-[(1S)-1-(4-chloro-3-fluoro-2-pyridinyl)but-3-enyl]-2-methylpropane-2-sulfinamide
CID 90199777
(1S)-N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine;hydrochloride
CID 156873324
N-[1-(5-bromo-2-methoxy-3-pyridinyl)but-3-enyl]-2-methylpropane-2-sulfinamide
CID 90199531
methyl (2R)-2-amino-2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]acetate
CID 168909958

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]but-3-enyl]propane-2-sulfinamide?
The IUPAC name of 2-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]but-3-enyl]propane-2-sulfinamide (CID 171105161) is 2-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]but-3-enyl]propane-2-sulfinamide.
What is the SMILES notation for 2-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]but-3-enyl]propane-2-sulfinamide?
The canonical SMILES for 2-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]but-3-enyl]propane-2-sulfinamide is C=CC[C@H](NS(=O)C(C)(C)C)c1ccc(-c2scnc2C)cc1.
What is the InChIKey of 2-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]but-3-enyl]propane-2-sulfinamide?
The InChIKey is LVSHVLOGILRHRR-GZWBLTSWSA-N. The full InChI is InChI=1S/C18H24N2OS2/c1-6-7-16(20-23(21)18(3,4)5)14-8-10-15(11-9-14)17-13(2)19-12-22-17/h6,8-12,16,20H,1,7H2,2-5H3/t16-,23?/m0/s1.
What are the key properties of 2-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]but-3-enyl]propane-2-sulfinamide?
2-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]but-3-enyl]propane-2-sulfinamide has a molecular weight of 348.54 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]but-3-enyl]propane-2-sulfinamide is sourced from PubChem (CID 171105161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).