2-[(3-amino-2-methylphenyl)methylsulfanyl]-N,N-diethylacetamide

C14H22N2OS — CID 114233587

IUPAC2-[(3-amino-2-methylphenyl)methylsulfanyl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSCc1cccc(N)c1C
InChIInChI=1S/C14H22N2OS/c1-4-16(5-2)14(17)10-18-9-12-7-6-8-13(15)11(12)3/h6-8H,4-5,9-10,15H2,1-3H3
InChIKeyDSJTVYZDUQVLPO-UHFFFAOYSA-N
MW266.41 g/mol
LogP2.68
Rot. Bonds6

About 2-[(3-amino-2-methylphenyl)methylsulfanyl]-N,N-diethylacetamide

2-[(3-amino-2-methylphenyl)methylsulfanyl]-N,N-diethylacetamide (PubChem CID 114233587) has the molecular formula C14H22N2OS and a molecular weight of 266.41 g/mol. Its IUPAC name is 2-[(3-amino-2-methylphenyl)methylsulfanyl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[(3-amino-2-methylphenyl)methylsulfanyl]-N,N-diethylacetamide
PubChem CID114233587
Molecular FormulaC14H22N2OS
Molecular Weight266.41 g/mol
Exact Mass266.15
IUPAC Name2-[(3-amino-2-methylphenyl)methylsulfanyl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSCc1cccc(N)c1C
InChIInChI=1S/C14H22N2OS/c1-4-16(5-2)14(17)10-18-9-12-7-6-8-13(15)11(12)3/h6-8H,4-5,9-10,15H2,1-3H3
InChIKeyDSJTVYZDUQVLPO-UHFFFAOYSA-N
XLogP2.68
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,5-dimethylphenyl)methylsulfanyl]-N,N-diethylacetamide
CID 78786758
2-[(3-amino-4-hydroxyphenyl)methylsulfanyl]-N,N-diethylacetamide
CID 114233566
N,N-diethyl-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 60629714
3-ethyl-2-methylaniline
CID 19879636
N,N-diethyl-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]acetamide
CID 83518576
2-[(4-bromophenyl)methylsulfanyl]-N,N-diethylacetamide
CID 967739
3-amino-N-[3-(diethylamino)-3-oxopropyl]-2-methylbenzamide
CID 61102386
2-[(3-amino-2-methylphenyl)methyl-ethylamino]ethanol
CID 60980897
3-(tert-butylsulfanylmethyl)-2-methylaniline
CID 43509463
N-(3-chloro-2-methylphenyl)-2-[2-(diethylamino)-2-oxoethyl]sulfanylacetamide
CID 112763311
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 78815223
ethyl 2-[2-(diethylcarbamothioylsulfanyl)phenyl]acetate
CID 134280825

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-2-methylphenyl)methylsulfanyl]-N,N-diethylacetamide?
The IUPAC name of 2-[(3-amino-2-methylphenyl)methylsulfanyl]-N,N-diethylacetamide (CID 114233587) is 2-[(3-amino-2-methylphenyl)methylsulfanyl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[(3-amino-2-methylphenyl)methylsulfanyl]-N,N-diethylacetamide?
The canonical SMILES for 2-[(3-amino-2-methylphenyl)methylsulfanyl]-N,N-diethylacetamide is CCN(CC)C(=O)CSCc1cccc(N)c1C.
What is the InChIKey of 2-[(3-amino-2-methylphenyl)methylsulfanyl]-N,N-diethylacetamide?
The InChIKey is DSJTVYZDUQVLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2OS/c1-4-16(5-2)14(17)10-18-9-12-7-6-8-13(15)11(12)3/h6-8H,4-5,9-10,15H2,1-3H3.
What are the key properties of 2-[(3-amino-2-methylphenyl)methylsulfanyl]-N,N-diethylacetamide?
2-[(3-amino-2-methylphenyl)methylsulfanyl]-N,N-diethylacetamide has a molecular weight of 266.41 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-2-methylphenyl)methylsulfanyl]-N,N-diethylacetamide is sourced from PubChem (CID 114233587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).