2-(2-carbamothioylphenoxy)-N-(3-methylbutyl)acetamide

C14H20N2O2S — CID 24698242

IUPAC2-(2-carbamothioylphenoxy)-N-(3-methylbutyl)acetamide
SMILESCC(C)CCNC(=O)COc1ccccc1C(N)=S
InChIInChI=1S/C14H20N2O2S/c1-10(2)7-8-16-13(17)9-18-12-6-4-3-5-11(12)14(15)19/h3-6,10H,7-9H2,1-2H3,(H2,15,19)(H,16,17)
InChIKeyGTOZIDUHNLBKIL-UHFFFAOYSA-N
MW280.39 g/mol
LogP1.86
Rot. Bonds7

About 2-(2-carbamothioylphenoxy)-N-(3-methylbutyl)acetamide

2-(2-carbamothioylphenoxy)-N-(3-methylbutyl)acetamide (PubChem CID 24698242) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 2-(2-carbamothioylphenoxy)-N-(3-methylbutyl)acetamide.

Molecular Properties

Compound Name2-(2-carbamothioylphenoxy)-N-(3-methylbutyl)acetamide
PubChem CID24698242
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name2-(2-carbamothioylphenoxy)-N-(3-methylbutyl)acetamide
SMILESCC(C)CCNC(=O)COc1ccccc1C(N)=S
InChIInChI=1S/C14H20N2O2S/c1-10(2)7-8-16-13(17)9-18-12-6-4-3-5-11(12)14(15)19/h3-6,10H,7-9H2,1-2H3,(H2,15,19)(H,16,17)
InChIKeyGTOZIDUHNLBKIL-UHFFFAOYSA-N
XLogP1.86
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-methylbutylamino)-2-oxoethoxy]benzoic acid
CID 43214287
2-(2-carbamothioylphenoxy)-N-(2-ethoxyethyl)acetamide
CID 43591453
2-(2-carbamothioyl-3-chlorophenoxy)-N-(3-methylbutyl)acetamide
CID 114322981
2-[2-[[2-(2-carbamothioylphenoxy)acetyl]amino]ethoxy]acetamide
CID 106237128
2-(2-carbamothioylphenoxy)-N-[2-[ethyl(methyl)amino]ethyl]acetamide
CID 62640625
2-(2-carbamothioylphenoxy)-N-(3-methylbutan-2-yl)acetamide
CID 43131454
2-[2-[(1R)-1-hydroxyethyl]phenoxy]-N-(3-methylbutyl)acetamide
CID 63364835
2-[2-(1-hydroxyethyl)phenoxy]-N-(3-methylbutyl)acetamide
CID 61486616
N-(3-methylbutyl)-2-phenoxyacetamide
CID 2905656
N-(3-aminobutyl)-2-(2-methoxyphenoxy)acetamide;hydrochloride
CID 119494768
2-(2-carbamothioylphenoxy)-N-(cyclopentylmethyl)acetamide
CID 43371246
5-fluoro-2-[2-(3-methylbutylamino)-2-oxoethoxy]benzoic acid
CID 115297841

Frequently Asked Questions

What is the IUPAC name of 2-(2-carbamothioylphenoxy)-N-(3-methylbutyl)acetamide?
The IUPAC name of 2-(2-carbamothioylphenoxy)-N-(3-methylbutyl)acetamide (CID 24698242) is 2-(2-carbamothioylphenoxy)-N-(3-methylbutyl)acetamide.
What is the SMILES notation for 2-(2-carbamothioylphenoxy)-N-(3-methylbutyl)acetamide?
The canonical SMILES for 2-(2-carbamothioylphenoxy)-N-(3-methylbutyl)acetamide is CC(C)CCNC(=O)COc1ccccc1C(N)=S.
What is the InChIKey of 2-(2-carbamothioylphenoxy)-N-(3-methylbutyl)acetamide?
The InChIKey is GTOZIDUHNLBKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-10(2)7-8-16-13(17)9-18-12-6-4-3-5-11(12)14(15)19/h3-6,10H,7-9H2,1-2H3,(H2,15,19)(H,16,17).
What are the key properties of 2-(2-carbamothioylphenoxy)-N-(3-methylbutyl)acetamide?
2-(2-carbamothioylphenoxy)-N-(3-methylbutyl)acetamide has a molecular weight of 280.39 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carbamothioylphenoxy)-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 24698242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).