2-[2-(3-methylbutoxy)ethoxy]benzenecarbothioamide

C14H21NO2S — CID 43291145

IUPAC2-[2-(3-methylbutoxy)ethoxy]benzenecarbothioamide
SMILESCC(C)CCOCCOc1ccccc1C(N)=S
InChIInChI=1S/C14H21NO2S/c1-11(2)7-8-16-9-10-17-13-6-4-3-5-12(13)14(15)18/h3-6,11H,7-10H2,1-2H3,(H2,15,18)
InChIKeyBKUQWDMKBHOQLU-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.76
Rot. Bonds8

About 2-[2-(3-methylbutoxy)ethoxy]benzenecarbothioamide

2-[2-(3-methylbutoxy)ethoxy]benzenecarbothioamide (PubChem CID 43291145) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 2-[2-(3-methylbutoxy)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name2-[2-(3-methylbutoxy)ethoxy]benzenecarbothioamide
PubChem CID43291145
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name2-[2-(3-methylbutoxy)ethoxy]benzenecarbothioamide
SMILESCC(C)CCOCCOc1ccccc1C(N)=S
InChIInChI=1S/C14H21NO2S/c1-11(2)7-8-16-9-10-17-13-6-4-3-5-12(13)14(15)18/h3-6,11H,7-10H2,1-2H3,(H2,15,18)
InChIKeyBKUQWDMKBHOQLU-UHFFFAOYSA-N
XLogP2.76
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-(3-methylbutoxy)ethoxy]benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]benzenecarbothioamide
CID 106447668
2-[2-(2-methoxyethoxy)ethoxy]benzenecarbothioamide
CID 43291229
2-(2-butoxyethoxy)benzenecarbothioamide
CID 29001981
2-[2-(3-methylbutoxy)ethoxy]benzoic acid
CID 43532277
2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 54936297
2-[2-(2-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 22683395
2-(3-methylbutoxymethyl)benzenecarbothioamide
CID 24709954
2-[2-(4-methylphenoxy)ethoxy]benzenecarbothioamide
CID 20990101
2-nonoxybenzenecarbothioamide
CID 43129448
2-hexoxybenzenecarbothioamide
CID 22684505
2-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzenecarbothioamide
CID 104552086
5-fluoro-2-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide
CID 106447630

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methylbutoxy)ethoxy]benzenecarbothioamide?
The IUPAC name of 2-[2-(3-methylbutoxy)ethoxy]benzenecarbothioamide (CID 43291145) is 2-[2-(3-methylbutoxy)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 2-[2-(3-methylbutoxy)ethoxy]benzenecarbothioamide?
The canonical SMILES for 2-[2-(3-methylbutoxy)ethoxy]benzenecarbothioamide is CC(C)CCOCCOc1ccccc1C(N)=S.
What is the InChIKey of 2-[2-(3-methylbutoxy)ethoxy]benzenecarbothioamide?
The InChIKey is BKUQWDMKBHOQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-11(2)7-8-16-9-10-17-13-6-4-3-5-12(13)14(15)18/h3-6,11H,7-10H2,1-2H3,(H2,15,18).
What are the key properties of 2-[2-(3-methylbutoxy)ethoxy]benzenecarbothioamide?
2-[2-(3-methylbutoxy)ethoxy]benzenecarbothioamide has a molecular weight of 267.39 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylbutoxy)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 43291145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).