2-[3-(aminomethyl)phenyl]sulfanyl-N-prop-2-ynylacetamide

C12H14N2OS — CID 66353280

IUPAC2-[3-(aminomethyl)phenyl]sulfanyl-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CSc1cccc(CN)c1
InChIInChI=1S/C12H14N2OS/c1-2-6-14-12(15)9-16-11-5-3-4-10(7-11)8-13/h1,3-5,7H,6,8-9,13H2,(H,14,15)
InChIKeyMNQOMSWBCAPSMP-UHFFFAOYSA-N
MW234.32 g/mol
LogP0.99
Rot. Bonds5

About 2-[3-(aminomethyl)phenyl]sulfanyl-N-prop-2-ynylacetamide

2-[3-(aminomethyl)phenyl]sulfanyl-N-prop-2-ynylacetamide (PubChem CID 66353280) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is 2-[3-(aminomethyl)phenyl]sulfanyl-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-[3-(aminomethyl)phenyl]sulfanyl-N-prop-2-ynylacetamide
PubChem CID66353280
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC Name2-[3-(aminomethyl)phenyl]sulfanyl-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CSc1cccc(CN)c1
InChIInChI=1S/C12H14N2OS/c1-2-6-14-12(15)9-16-11-5-3-4-10(7-11)8-13/h1,3-5,7H,6,8-9,13H2,(H,14,15)
InChIKeyMNQOMSWBCAPSMP-UHFFFAOYSA-N
XLogP0.99
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 50.99
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-[(tert-butylamino)methyl]phenyl]sulfanyl-N-prop-2-ynylacetamide
CID 66348310
2-(3-bromophenyl)sulfanyl-N-prop-2-ynylacetamide
CID 78924791
2-phenylsulfanyl-N-prop-2-ynylacetamide
CID 78792428
2-(3,4-dimethylphenyl)sulfanyl-N-prop-2-ynylacetamide
CID 26579620
2-[3-(aminomethyl)phenyl]sulfanyl-N-pentan-2-ylacetamide
CID 66353279
2-(4-amino-3-fluorophenyl)sulfanyl-N-prop-2-ynylacetamide
CID 79141742
2-(4-bromophenyl)sulfanyl-N-prop-2-ynylacetamide
CID 26570912
2-(2-amino-6-chlorophenyl)sulfanyl-N-prop-2-ynylacetamide
CID 43304981
2-[3-(hydroxymethyl)phenyl]sulfanyl-N-(3-methylbutyl)acetamide
CID 66348561
2-(4-amino-2-bromophenyl)sulfanyl-N-prop-2-ynylacetamide
CID 82840777
2-(2-amino-5-chlorophenyl)sulfanyl-N-prop-2-ynylacetamide
CID 79527889
(3-propylsulfanylphenyl)methanamine
CID 66356001

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)phenyl]sulfanyl-N-prop-2-ynylacetamide?
The IUPAC name of 2-[3-(aminomethyl)phenyl]sulfanyl-N-prop-2-ynylacetamide (CID 66353280) is 2-[3-(aminomethyl)phenyl]sulfanyl-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-[3-(aminomethyl)phenyl]sulfanyl-N-prop-2-ynylacetamide?
The canonical SMILES for 2-[3-(aminomethyl)phenyl]sulfanyl-N-prop-2-ynylacetamide is C#CCNC(=O)CSc1cccc(CN)c1.
What is the InChIKey of 2-[3-(aminomethyl)phenyl]sulfanyl-N-prop-2-ynylacetamide?
The InChIKey is MNQOMSWBCAPSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS/c1-2-6-14-12(15)9-16-11-5-3-4-10(7-11)8-13/h1,3-5,7H,6,8-9,13H2,(H,14,15).
What are the key properties of 2-[3-(aminomethyl)phenyl]sulfanyl-N-prop-2-ynylacetamide?
2-[3-(aminomethyl)phenyl]sulfanyl-N-prop-2-ynylacetamide has a molecular weight of 234.32 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)phenyl]sulfanyl-N-prop-2-ynylacetamide is sourced from PubChem (CID 66353280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).