(5-acetyl-2-ethoxyphenyl)methyl N'-(3-methylbutyl)carbamimidothioate

C17H26N2O2S — CID 8775896

IUPAC(5-acetyl-2-ethoxyphenyl)methyl N'-(3-methylbutyl)carbamimidothioate
SMILESCCOc1ccc(C(C)=O)cc1CS/C(N)=N/CCC(C)C
InChIInChI=1S/C17H26N2O2S/c1-5-21-16-7-6-14(13(4)20)10-15(16)11-22-17(18)19-9-8-12(2)3/h6-7,10,12H,5,8-9,11H2,1-4H3,(H2,18,19)
InChIKeyZKDUGVDJNUUIIT-UHFFFAOYSA-N
MW322.47 g/mol
LogP3.88
Rot. Bonds8

About (5-acetyl-2-ethoxyphenyl)methyl N'-(3-methylbutyl)carbamimidothioate

(5-acetyl-2-ethoxyphenyl)methyl N'-(3-methylbutyl)carbamimidothioate (PubChem CID 8775896) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is (5-acetyl-2-ethoxyphenyl)methyl N'-(3-methylbutyl)carbamimidothioate.

Molecular Properties

Compound Name(5-acetyl-2-ethoxyphenyl)methyl N'-(3-methylbutyl)carbamimidothioate
PubChem CID8775896
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Name(5-acetyl-2-ethoxyphenyl)methyl N'-(3-methylbutyl)carbamimidothioate
SMILESCCOc1ccc(C(C)=O)cc1CS/C(N)=N/CCC(C)C
InChIInChI=1S/C17H26N2O2S/c1-5-21-16-7-6-14(13(4)20)10-15(16)11-22-17(18)19-9-8-12(2)3/h6-7,10,12H,5,8-9,11H2,1-4H3,(H2,18,19)
InChIKeyZKDUGVDJNUUIIT-UHFFFAOYSA-N
XLogP3.88
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-ethoxy-3-(3-hydroxybutan-2-ylsulfanylmethyl)phenyl]ethanone
CID 103705798
1-[4-ethoxy-3-(3-methylbutoxymethyl)phenyl]ethanone
CID 60861705
2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]acetic acid
CID 43237581
1-[3-[(3-aminophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 79126861
1-[3-[(2-chlorophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 60624649
1-[3-[(3-amino-4-pyridinyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 43299686
2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-N-methylacetamide
CID 31545573
1-[4-ethoxy-3-(3-methylbutan-2-ylsulfonylmethyl)phenyl]ethanone
CID 103705371
(5-acetyl-2-ethoxyphenyl)methyl 3,4-dimethoxybenzoate
CID 2630514
1-[3-[[2-aminoethyl(methyl)amino]methyl]-4-ethoxyphenyl]ethanone
CID 62687564
1-[3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 9273263
1-[4-ethoxy-3-(2-propan-2-yloxyethoxymethyl)phenyl]ethanone
CID 60862201

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-ethoxyphenyl)methyl N'-(3-methylbutyl)carbamimidothioate?
The IUPAC name of (5-acetyl-2-ethoxyphenyl)methyl N'-(3-methylbutyl)carbamimidothioate (CID 8775896) is (5-acetyl-2-ethoxyphenyl)methyl N'-(3-methylbutyl)carbamimidothioate.
What is the SMILES notation for (5-acetyl-2-ethoxyphenyl)methyl N'-(3-methylbutyl)carbamimidothioate?
The canonical SMILES for (5-acetyl-2-ethoxyphenyl)methyl N'-(3-methylbutyl)carbamimidothioate is CCOc1ccc(C(C)=O)cc1CS/C(N)=N/CCC(C)C.
What is the InChIKey of (5-acetyl-2-ethoxyphenyl)methyl N'-(3-methylbutyl)carbamimidothioate?
The InChIKey is ZKDUGVDJNUUIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-5-21-16-7-6-14(13(4)20)10-15(16)11-22-17(18)19-9-8-12(2)3/h6-7,10,12H,5,8-9,11H2,1-4H3,(H2,18,19).
What are the key properties of (5-acetyl-2-ethoxyphenyl)methyl N'-(3-methylbutyl)carbamimidothioate?
(5-acetyl-2-ethoxyphenyl)methyl N'-(3-methylbutyl)carbamimidothioate has a molecular weight of 322.47 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-ethoxyphenyl)methyl N'-(3-methylbutyl)carbamimidothioate is sourced from PubChem (CID 8775896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).