2-[3-[(tert-butylamino)methyl]phenyl]sulfanyl-N-prop-2-ynylacetamide

C16H22N2OS — CID 66348310

IUPAC2-[3-[(tert-butylamino)methyl]phenyl]sulfanyl-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CSc1cccc(CNC(C)(C)C)c1
InChIInChI=1S/C16H22N2OS/c1-5-9-17-15(19)12-20-14-8-6-7-13(10-14)11-18-16(2,3)4/h1,6-8,10,18H,9,11-12H2,2-4H3,(H,17,19)
InChIKeyNINBRLOFDGBSKU-UHFFFAOYSA-N
MW290.43 g/mol
LogP2.42
Rot. Bonds6

About 2-[3-[(tert-butylamino)methyl]phenyl]sulfanyl-N-prop-2-ynylacetamide

2-[3-[(tert-butylamino)methyl]phenyl]sulfanyl-N-prop-2-ynylacetamide (PubChem CID 66348310) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is 2-[3-[(tert-butylamino)methyl]phenyl]sulfanyl-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-[3-[(tert-butylamino)methyl]phenyl]sulfanyl-N-prop-2-ynylacetamide
PubChem CID66348310
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name2-[3-[(tert-butylamino)methyl]phenyl]sulfanyl-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CSc1cccc(CNC(C)(C)C)c1
InChIInChI=1S/C16H22N2OS/c1-5-9-17-15(19)12-20-14-8-6-7-13(10-14)11-18-16(2,3)4/h1,6-8,10,18H,9,11-12H2,2-4H3,(H,17,19)
InChIKeyNINBRLOFDGBSKU-UHFFFAOYSA-N
XLogP2.42
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(aminomethyl)phenyl]sulfanyl-N-prop-2-ynylacetamide
CID 66353280
2-(3-bromophenyl)sulfanyl-N-prop-2-ynylacetamide
CID 78924791
2-phenylsulfanyl-N-prop-2-ynylacetamide
CID 78792428
2-methyl-N-[(3-pent-4-ynylsulfanylphenyl)methyl]propan-2-amine
CID 113374664
2-(3,4-dimethylphenyl)sulfanyl-N-prop-2-ynylacetamide
CID 26579620
2-[4-[(tert-butylamino)methyl]-2-fluorophenoxy]-N-prop-2-ynylacetamide
CID 107688451
N-[[3-(methoxymethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine
CID 66347926
N-[[3-(2-fluoroethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine
CID 80694834
N-[[3-(3,3-dimethylbutylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine
CID 66347136
2-methyl-N-[[3-(2-methylpropylsulfanyl)phenyl]methyl]propan-2-amine
CID 66346944
2-(4-bromophenyl)sulfanyl-N-prop-2-ynylacetamide
CID 26570912
2-methyl-N-[[3-[(3-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 66349089

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(tert-butylamino)methyl]phenyl]sulfanyl-N-prop-2-ynylacetamide?
The IUPAC name of 2-[3-[(tert-butylamino)methyl]phenyl]sulfanyl-N-prop-2-ynylacetamide (CID 66348310) is 2-[3-[(tert-butylamino)methyl]phenyl]sulfanyl-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-[3-[(tert-butylamino)methyl]phenyl]sulfanyl-N-prop-2-ynylacetamide?
The canonical SMILES for 2-[3-[(tert-butylamino)methyl]phenyl]sulfanyl-N-prop-2-ynylacetamide is C#CCNC(=O)CSc1cccc(CNC(C)(C)C)c1.
What is the InChIKey of 2-[3-[(tert-butylamino)methyl]phenyl]sulfanyl-N-prop-2-ynylacetamide?
The InChIKey is NINBRLOFDGBSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-5-9-17-15(19)12-20-14-8-6-7-13(10-14)11-18-16(2,3)4/h1,6-8,10,18H,9,11-12H2,2-4H3,(H,17,19).
What are the key properties of 2-[3-[(tert-butylamino)methyl]phenyl]sulfanyl-N-prop-2-ynylacetamide?
2-[3-[(tert-butylamino)methyl]phenyl]sulfanyl-N-prop-2-ynylacetamide has a molecular weight of 290.43 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(tert-butylamino)methyl]phenyl]sulfanyl-N-prop-2-ynylacetamide is sourced from PubChem (CID 66348310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).