2-[2-[methyl(2-methylbutyl)amino]ethoxy]benzenecarbothioamide

C15H24N2OS — CID 43295824

IUPAC2-[2-[methyl(2-methylbutyl)amino]ethoxy]benzenecarbothioamide
SMILESCCC(C)CN(C)CCOc1ccccc1C(N)=S
InChIInChI=1S/C15H24N2OS/c1-4-12(2)11-17(3)9-10-18-14-8-6-5-7-13(14)15(16)19/h5-8,12H,4,9-11H2,1-3H3,(H2,16,19)
InChIKeyGVUQSYTUJSMISV-UHFFFAOYSA-N
MW280.44 g/mol
LogP2.68
Rot. Bonds8

About 2-[2-[methyl(2-methylbutyl)amino]ethoxy]benzenecarbothioamide

2-[2-[methyl(2-methylbutyl)amino]ethoxy]benzenecarbothioamide (PubChem CID 43295824) has the molecular formula C15H24N2OS and a molecular weight of 280.44 g/mol. Its IUPAC name is 2-[2-[methyl(2-methylbutyl)amino]ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name2-[2-[methyl(2-methylbutyl)amino]ethoxy]benzenecarbothioamide
PubChem CID43295824
Molecular FormulaC15H24N2OS
Molecular Weight280.44 g/mol
Exact Mass280.16
IUPAC Name2-[2-[methyl(2-methylbutyl)amino]ethoxy]benzenecarbothioamide
SMILESCCC(C)CN(C)CCOc1ccccc1C(N)=S
InChIInChI=1S/C15H24N2OS/c1-4-12(2)11-17(3)9-10-18-14-8-6-5-7-13(14)15(16)19/h5-8,12H,4,9-11H2,1-3H3,(H2,16,19)
InChIKeyGVUQSYTUJSMISV-UHFFFAOYSA-N
XLogP2.68
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.44
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzenecarbothioamide
CID 104552086
2-[3-[butan-2-yl(ethyl)amino]propoxy]benzenecarbothioamide
CID 43290732
2-[2-hydroxy-3-[methyl(pentyl)amino]propoxy]benzenecarbothioamide
CID 43294901
2-[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]ethoxy]benzenecarbothioamide
CID 43526313
2-[2-(3-methylbutoxy)ethoxy]benzenecarbothioamide
CID 43291145
2-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzenecarbothioamide
CID 43563443
2-nonoxybenzenecarbothioamide
CID 43129448
2-hexoxybenzenecarbothioamide
CID 22684505
2-[2-(2-carbamothioylphenoxy)ethyl-ethylamino]-N,N-dimethylacetamide
CID 61448716
2-[2-(2-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 22683395
2-[2-[methyl(oxolan-2-ylmethyl)amino]ethoxy]benzenecarbothioamide
CID 61432572
2-[2-[ethyl(2-methylbutyl)amino]ethoxy]benzohydrazide
CID 79482895

Frequently Asked Questions

What is the IUPAC name of 2-[2-[methyl(2-methylbutyl)amino]ethoxy]benzenecarbothioamide?
The IUPAC name of 2-[2-[methyl(2-methylbutyl)amino]ethoxy]benzenecarbothioamide (CID 43295824) is 2-[2-[methyl(2-methylbutyl)amino]ethoxy]benzenecarbothioamide.
What is the SMILES notation for 2-[2-[methyl(2-methylbutyl)amino]ethoxy]benzenecarbothioamide?
The canonical SMILES for 2-[2-[methyl(2-methylbutyl)amino]ethoxy]benzenecarbothioamide is CCC(C)CN(C)CCOc1ccccc1C(N)=S.
What is the InChIKey of 2-[2-[methyl(2-methylbutyl)amino]ethoxy]benzenecarbothioamide?
The InChIKey is GVUQSYTUJSMISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2OS/c1-4-12(2)11-17(3)9-10-18-14-8-6-5-7-13(14)15(16)19/h5-8,12H,4,9-11H2,1-3H3,(H2,16,19).
What are the key properties of 2-[2-[methyl(2-methylbutyl)amino]ethoxy]benzenecarbothioamide?
2-[2-[methyl(2-methylbutyl)amino]ethoxy]benzenecarbothioamide has a molecular weight of 280.44 g/mol, XLogP of 2.68, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[methyl(2-methylbutyl)amino]ethoxy]benzenecarbothioamide is sourced from PubChem (CID 43295824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).