2-(3-carbamothioyl-5-methoxyphenoxy)-N-(3-methylbutyl)acetamide

C15H22N2O3S — CID 103567236

IUPAC2-(3-carbamothioyl-5-methoxyphenoxy)-N-(3-methylbutyl)acetamide
SMILESCOc1cc(OCC(=O)NCCC(C)C)cc(C(N)=S)c1
InChIInChI=1S/C15H22N2O3S/c1-10(2)4-5-17-14(18)9-20-13-7-11(15(16)21)6-12(8-13)19-3/h6-8,10H,4-5,9H2,1-3H3,(H2,16,21)(H,17,18)
InChIKeyPXDSFXXNGHEUMA-UHFFFAOYSA-N
MW310.42 g/mol
LogP1.87
Rot. Bonds8

About 2-(3-carbamothioyl-5-methoxyphenoxy)-N-(3-methylbutyl)acetamide

2-(3-carbamothioyl-5-methoxyphenoxy)-N-(3-methylbutyl)acetamide (PubChem CID 103567236) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-(3-carbamothioyl-5-methoxyphenoxy)-N-(3-methylbutyl)acetamide.

Molecular Properties

Compound Name2-(3-carbamothioyl-5-methoxyphenoxy)-N-(3-methylbutyl)acetamide
PubChem CID103567236
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name2-(3-carbamothioyl-5-methoxyphenoxy)-N-(3-methylbutyl)acetamide
SMILESCOc1cc(OCC(=O)NCCC(C)C)cc(C(N)=S)c1
InChIInChI=1S/C15H22N2O3S/c1-10(2)4-5-17-14(18)9-20-13-7-11(15(16)21)6-12(8-13)19-3/h6-8,10H,4-5,9H2,1-3H3,(H2,16,21)(H,17,18)
InChIKeyPXDSFXXNGHEUMA-UHFFFAOYSA-N
XLogP1.87
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-carbamothioyl-5-methoxyphenoxy)-N-(2-methylpropyl)acetamide
CID 103567401
3-[[2-(3,5-dimethoxyphenoxy)acetyl]amino]propanamide
CID 4991796
2-(3,5-dimethylphenoxy)-N-(3-methylbutyl)acetamide
CID 60624673
[2-(3-methylbutylamino)-2-oxoethyl] 3-amino-5-methoxybenzoate
CID 81093824
N-(3-methylbutyl)-2-phenoxyacetamide
CID 2905656
2-(2-carbamothioylphenoxy)-N-(3-methylbutyl)acetamide
CID 24698242
2-(3,4-dimethylphenoxy)-N-(3-methylbutyl)acetamide
CID 21368057
2-(3-carbamothioylphenoxy)-N-(2-methoxyethyl)acetamide
CID 54956323
2-(3,5-dimethoxyphenoxy)-N-pentylacetamide
CID 112978560
2-(4-carbamothioyl-2,6-dimethylphenoxy)-N-(2-methoxyethyl)acetamide
CID 65471730
2-(4-bromophenoxy)-N-(3-methylbutyl)acetamide
CID 60625494
N-butan-2-yl-2-(3,5-dimethoxyphenoxy)acetamide
CID 78530824

Frequently Asked Questions

What is the IUPAC name of 2-(3-carbamothioyl-5-methoxyphenoxy)-N-(3-methylbutyl)acetamide?
The IUPAC name of 2-(3-carbamothioyl-5-methoxyphenoxy)-N-(3-methylbutyl)acetamide (CID 103567236) is 2-(3-carbamothioyl-5-methoxyphenoxy)-N-(3-methylbutyl)acetamide.
What is the SMILES notation for 2-(3-carbamothioyl-5-methoxyphenoxy)-N-(3-methylbutyl)acetamide?
The canonical SMILES for 2-(3-carbamothioyl-5-methoxyphenoxy)-N-(3-methylbutyl)acetamide is COc1cc(OCC(=O)NCCC(C)C)cc(C(N)=S)c1.
What is the InChIKey of 2-(3-carbamothioyl-5-methoxyphenoxy)-N-(3-methylbutyl)acetamide?
The InChIKey is PXDSFXXNGHEUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-10(2)4-5-17-14(18)9-20-13-7-11(15(16)21)6-12(8-13)19-3/h6-8,10H,4-5,9H2,1-3H3,(H2,16,21)(H,17,18).
What are the key properties of 2-(3-carbamothioyl-5-methoxyphenoxy)-N-(3-methylbutyl)acetamide?
2-(3-carbamothioyl-5-methoxyphenoxy)-N-(3-methylbutyl)acetamide has a molecular weight of 310.42 g/mol, XLogP of 1.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carbamothioyl-5-methoxyphenoxy)-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 103567236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).