N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-N-methylthiane-2-carboxamide

C17H21NO2S — CID 80596295

IUPACN-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-N-methylthiane-2-carboxamide
SMILESCN(Cc1ccc(C#CCO)cc1)C(=O)C1CCCCS1
InChIInChI=1S/C17H21NO2S/c1-18(17(20)16-6-2-3-12-21-16)13-15-9-7-14(8-10-15)5-4-11-19/h7-10,16,19H,2-3,6,11-13H2,1H3
InChIKeyUUNVVZNLQSXNSR-UHFFFAOYSA-N
MW303.43 g/mol
LogP2.27
Rot. Bonds3

About N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-N-methylthiane-2-carboxamide

N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-N-methylthiane-2-carboxamide (PubChem CID 80596295) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-N-methylthiane-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-N-methylthiane-2-carboxamide
PubChem CID80596295
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC NameN-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-N-methylthiane-2-carboxamide
SMILESCN(Cc1ccc(C#CCO)cc1)C(=O)C1CCCCS1
InChIInChI=1S/C17H21NO2S/c1-18(17(20)16-6-2-3-12-21-16)13-15-9-7-14(8-10-15)5-4-11-19/h7-10,16,19H,2-3,6,11-13H2,1H3
InChIKeyUUNVVZNLQSXNSR-UHFFFAOYSA-N
XLogP2.27
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-4-(4-methylbenzyl)-3,5-thiomorpholinedione
CID 3817475
N-[(2-fluorophenyl)methyl]-2-(2-hydroxyethylsulfanyl)-N-methylacetamide
CID 43392501
[2-Fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-thiomorpholin-4-ylmethanone
CID 60815976
[2-Fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-thiomorpholin-4-ylmethanone
CID 60817735
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(thiolan-3-yl)benzamide
CID 60821134
2-fluoro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(thiolan-3-yl)benzamide
CID 60821196
[2-Fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-(1,4-thiazepan-4-yl)methanone
CID 61423333
[2-Fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-(1,4-thiazepan-4-yl)methanone
CID 61423382
[2-Fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 61556301
[2-Fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 61556338
[3-Fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-thiomorpholin-4-ylmethanone
CID 61705887
[3-Fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-thiomorpholin-4-ylmethanone
CID 61706077

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-N-methylthiane-2-carboxamide?
The IUPAC name of N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-N-methylthiane-2-carboxamide (CID 80596295) is N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-N-methylthiane-2-carboxamide.
What is the SMILES notation for N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-N-methylthiane-2-carboxamide?
The canonical SMILES for N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-N-methylthiane-2-carboxamide is CN(Cc1ccc(C#CCO)cc1)C(=O)C1CCCCS1.
What is the InChIKey of N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-N-methylthiane-2-carboxamide?
The InChIKey is UUNVVZNLQSXNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-18(17(20)16-6-2-3-12-21-16)13-15-9-7-14(8-10-15)5-4-11-19/h7-10,16,19H,2-3,6,11-13H2,1H3.
What are the key properties of N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-N-methylthiane-2-carboxamide?
N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-N-methylthiane-2-carboxamide has a molecular weight of 303.43 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-N-methylthiane-2-carboxamide is sourced from PubChem (CID 80596295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).