2-(2-carbamothioyl-3-chlorophenoxy)-N-(3-methylbutyl)acetamide

C14H19ClN2O2S — CID 114322981

IUPAC2-(2-carbamothioyl-3-chlorophenoxy)-N-(3-methylbutyl)acetamide
SMILESCC(C)CCNC(=O)COc1cccc(Cl)c1C(N)=S
InChIInChI=1S/C14H19ClN2O2S/c1-9(2)6-7-17-12(18)8-19-11-5-3-4-10(15)13(11)14(16)20/h3-5,9H,6-8H2,1-2H3,(H2,16,20)(H,17,18)
InChIKeyONMGEXJGAUIWKV-UHFFFAOYSA-N
MW314.84 g/mol
LogP2.52
Rot. Bonds7

About 2-(2-carbamothioyl-3-chlorophenoxy)-N-(3-methylbutyl)acetamide

2-(2-carbamothioyl-3-chlorophenoxy)-N-(3-methylbutyl)acetamide (PubChem CID 114322981) has the molecular formula C14H19ClN2O2S and a molecular weight of 314.84 g/mol. Its IUPAC name is 2-(2-carbamothioyl-3-chlorophenoxy)-N-(3-methylbutyl)acetamide.

Molecular Properties

Compound Name2-(2-carbamothioyl-3-chlorophenoxy)-N-(3-methylbutyl)acetamide
PubChem CID114322981
Molecular FormulaC14H19ClN2O2S
Molecular Weight314.84 g/mol
Exact Mass314.09
IUPAC Name2-(2-carbamothioyl-3-chlorophenoxy)-N-(3-methylbutyl)acetamide
SMILESCC(C)CCNC(=O)COc1cccc(Cl)c1C(N)=S
InChIInChI=1S/C14H19ClN2O2S/c1-9(2)6-7-17-12(18)8-19-11-5-3-4-10(15)13(11)14(16)20/h3-5,9H,6-8H2,1-2H3,(H2,16,20)(H,17,18)
InChIKeyONMGEXJGAUIWKV-UHFFFAOYSA-N
XLogP2.52
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.84
LogP ≤ 52.52
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-carbamothioylphenoxy)-N-(3-methylbutyl)acetamide
CID 24698242
2-(2-carbamothioyl-3-chlorophenoxy)-N-carbamoylacetamide
CID 113277330
2-(2-carbamothioyl-3-chlorophenoxy)-N,N-dimethylacetamide
CID 113277323
2-[2-(aminomethyl)-3-fluorophenoxy]-N-(3-methylbutyl)acetamide
CID 61486884
2-[2-(3-methylbutylamino)-2-oxoethoxy]benzoic acid
CID 43214287
2-[2-[(1R)-1-hydroxyethyl]phenoxy]-N-(3-methylbutyl)acetamide
CID 63364835
2-[2-(1-hydroxyethyl)phenoxy]-N-(3-methylbutyl)acetamide
CID 61486616
2-(2-amino-4-chlorophenoxy)-N-(3-methylbutyl)acetamide
CID 54957202
N-(3-aminobutyl)-2-(2-methoxyphenoxy)acetamide;hydrochloride
CID 119494768
3-amino-N-(3-methylbutyl)-3-sulfanylidenepropanamide
CID 28942423
2-chloro-6-(2,2,2-trifluoroethoxy)benzenecarbothioamide
CID 62496555
N-(3-methylbutyl)-2-phenoxyacetamide
CID 2905656

Frequently Asked Questions

What is the IUPAC name of 2-(2-carbamothioyl-3-chlorophenoxy)-N-(3-methylbutyl)acetamide?
The IUPAC name of 2-(2-carbamothioyl-3-chlorophenoxy)-N-(3-methylbutyl)acetamide (CID 114322981) is 2-(2-carbamothioyl-3-chlorophenoxy)-N-(3-methylbutyl)acetamide.
What is the SMILES notation for 2-(2-carbamothioyl-3-chlorophenoxy)-N-(3-methylbutyl)acetamide?
The canonical SMILES for 2-(2-carbamothioyl-3-chlorophenoxy)-N-(3-methylbutyl)acetamide is CC(C)CCNC(=O)COc1cccc(Cl)c1C(N)=S.
What is the InChIKey of 2-(2-carbamothioyl-3-chlorophenoxy)-N-(3-methylbutyl)acetamide?
The InChIKey is ONMGEXJGAUIWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2S/c1-9(2)6-7-17-12(18)8-19-11-5-3-4-10(15)13(11)14(16)20/h3-5,9H,6-8H2,1-2H3,(H2,16,20)(H,17,18).
What are the key properties of 2-(2-carbamothioyl-3-chlorophenoxy)-N-(3-methylbutyl)acetamide?
2-(2-carbamothioyl-3-chlorophenoxy)-N-(3-methylbutyl)acetamide has a molecular weight of 314.84 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carbamothioyl-3-chlorophenoxy)-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 114322981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).