[3-methyl-4-(prop-2-ynylamino)phenyl]-thiomorpholin-4-ylmethanone

C15H18N2OS — CID 71858060

IUPAC[3-methyl-4-(prop-2-ynylamino)phenyl]-thiomorpholin-4-ylmethanone
SMILESC#CCNc1ccc(C(=O)N2CCSCC2)cc1C
InChIInChI=1S/C15H18N2OS/c1-3-6-16-14-5-4-13(11-12(14)2)15(18)17-7-9-19-10-8-17/h1,4-5,11,16H,6-10H2,2H3
InChIKeyLGLFTSHMPYDEBR-UHFFFAOYSA-N
MW274.39 g/mol
LogP2.23
Rot. Bonds3

About [3-methyl-4-(prop-2-ynylamino)phenyl]-thiomorpholin-4-ylmethanone

[3-methyl-4-(prop-2-ynylamino)phenyl]-thiomorpholin-4-ylmethanone (PubChem CID 71858060) has the molecular formula C15H18N2OS and a molecular weight of 274.39 g/mol. Its IUPAC name is [3-methyl-4-(prop-2-ynylamino)phenyl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-methyl-4-(prop-2-ynylamino)phenyl]-thiomorpholin-4-ylmethanone
PubChem CID71858060
Molecular FormulaC15H18N2OS
Molecular Weight274.39 g/mol
Exact Mass274.11
IUPAC Name[3-methyl-4-(prop-2-ynylamino)phenyl]-thiomorpholin-4-ylmethanone
SMILESC#CCNc1ccc(C(=O)N2CCSCC2)cc1C
InChIInChI=1S/C15H18N2OS/c1-3-6-16-14-5-4-13(11-12(14)2)15(18)17-7-9-19-10-8-17/h1,4-5,11,16H,6-10H2,2H3
InChIKeyLGLFTSHMPYDEBR-UHFFFAOYSA-N
XLogP2.23
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 52.23
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

(4-hydrazinyl-3-methylphenyl)-thiomorpholin-4-ylmethanone
CID 63211977
2-(methylamino)-N-[2-methyl-4-(thiomorpholine-4-carbonyl)phenyl]acetamide;hydrochloride
CID 119761416
azocan-1-yl-[4-(ethylamino)-3-methylphenyl]methanone
CID 63209492
N-[2-methyl-4-(thiomorpholine-4-carbonyl)phenyl]-2-(trifluoromethylsulfanyl)acetamide
CID 51132350
1-(azocan-1-yl)-2-[2-methyl-4-(pyrrolidine-1-carbonyl)anilino]ethanone
CID 71934936
N-[2-methyl-4-(thiomorpholine-4-carbonyl)phenyl]pyrrolidine-3-carboxamide
CID 119761439
2-[[2-methyl-4-(thiomorpholine-4-carbonyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120975715
7-amino-N-[2-methyl-4-(thiomorpholine-4-carbonyl)phenyl]heptanamide;hydrochloride
CID 119761404
N,3-dimethyl-4-(prop-2-ynylamino)benzamide;3-methyl-4-(prop-2-ynylamino)benzoic acid
CID 167662505
2-chloro-N-[2-methyl-5-(thiomorpholine-4-carbonyl)phenyl]acetamide
CID 146085920
4-amino-3-methoxy-N-[2-methyl-4-(thiomorpholine-4-carbonyl)phenyl]butanamide
CID 120590934
[4-(5-hydroxypentylamino)-3-methylphenyl]-pyrrolidin-1-ylmethanone
CID 111770378

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(prop-2-ynylamino)phenyl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [3-methyl-4-(prop-2-ynylamino)phenyl]-thiomorpholin-4-ylmethanone (CID 71858060) is [3-methyl-4-(prop-2-ynylamino)phenyl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [3-methyl-4-(prop-2-ynylamino)phenyl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [3-methyl-4-(prop-2-ynylamino)phenyl]-thiomorpholin-4-ylmethanone is C#CCNc1ccc(C(=O)N2CCSCC2)cc1C.
What is the InChIKey of [3-methyl-4-(prop-2-ynylamino)phenyl]-thiomorpholin-4-ylmethanone?
The InChIKey is LGLFTSHMPYDEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS/c1-3-6-16-14-5-4-13(11-12(14)2)15(18)17-7-9-19-10-8-17/h1,4-5,11,16H,6-10H2,2H3.
What are the key properties of [3-methyl-4-(prop-2-ynylamino)phenyl]-thiomorpholin-4-ylmethanone?
[3-methyl-4-(prop-2-ynylamino)phenyl]-thiomorpholin-4-ylmethanone has a molecular weight of 274.39 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(prop-2-ynylamino)phenyl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 71858060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).