2-[2-(4-bromo-2-methylphenoxy)ethoxy]benzenecarbothioamide

C16H16BrNO2S — CID 63216877

IUPAC2-[2-(4-bromo-2-methylphenoxy)ethoxy]benzenecarbothioamide
SMILESCc1cc(Br)ccc1OCCOc1ccccc1C(N)=S
InChIInChI=1S/C16H16BrNO2S/c1-11-10-12(17)6-7-14(11)19-8-9-20-15-5-3-2-4-13(15)16(18)21/h2-7,10H,8-9H2,1H3,(H2,18,21)
InChIKeyPBTNLQZBLPNZNX-UHFFFAOYSA-N
MW366.28 g/mol
LogP3.85
Rot. Bonds6

About 2-[2-(4-bromo-2-methylphenoxy)ethoxy]benzenecarbothioamide

2-[2-(4-bromo-2-methylphenoxy)ethoxy]benzenecarbothioamide (PubChem CID 63216877) has the molecular formula C16H16BrNO2S and a molecular weight of 366.28 g/mol. Its IUPAC name is 2-[2-(4-bromo-2-methylphenoxy)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name2-[2-(4-bromo-2-methylphenoxy)ethoxy]benzenecarbothioamide
PubChem CID63216877
Molecular FormulaC16H16BrNO2S
Molecular Weight366.28 g/mol
Exact Mass365.01
IUPAC Name2-[2-(4-bromo-2-methylphenoxy)ethoxy]benzenecarbothioamide
SMILESCc1cc(Br)ccc1OCCOc1ccccc1C(N)=S
InChIInChI=1S/C16H16BrNO2S/c1-11-10-12(17)6-7-14(11)19-8-9-20-15-5-3-2-4-13(15)16(18)21/h2-7,10H,8-9H2,1H3,(H2,18,21)
InChIKeyPBTNLQZBLPNZNX-UHFFFAOYSA-N
XLogP3.85
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.28
LogP ≤ 53.85
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'}

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Related Compounds

5-bromo-2-[2-(2,4-dimethylphenoxy)ethoxy]benzenecarbothioamide
CID 20992906
2-[2-(4-bromo-2-methylphenoxy)ethoxy]aniline
CID 63216601
2-[2-(2-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 22683395
4-bromo-2-(2-phenoxyethoxy)benzenecarbothioamide
CID 114903631
2-[2-(4-methylphenoxy)ethoxy]benzenecarbothioamide
CID 20990101
5-bromo-2-[2-(trifluoromethoxy)ethoxy]benzenecarbothioamide
CID 83145035
5-bromo-2-(5-hydroxypentoxy)benzenecarbothioamide
CID 83145351
5-bromo-2-[2-(dimethylamino)ethoxy]benzenecarbothioamide
CID 20992605
2-[2-(2-methoxyethoxy)ethoxy]benzenecarbothioamide
CID 43291229
5-bromo-2-(2-ethylsulfonylethoxy)benzenecarbothioamide
CID 83144929
4-bromo-1-(2-bromoethoxy)-2-methylbenzene
CID 63216698
2-nonoxybenzenecarbothioamide
CID 43129448

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromo-2-methylphenoxy)ethoxy]benzenecarbothioamide?
The IUPAC name of 2-[2-(4-bromo-2-methylphenoxy)ethoxy]benzenecarbothioamide (CID 63216877) is 2-[2-(4-bromo-2-methylphenoxy)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 2-[2-(4-bromo-2-methylphenoxy)ethoxy]benzenecarbothioamide?
The canonical SMILES for 2-[2-(4-bromo-2-methylphenoxy)ethoxy]benzenecarbothioamide is Cc1cc(Br)ccc1OCCOc1ccccc1C(N)=S.
What is the InChIKey of 2-[2-(4-bromo-2-methylphenoxy)ethoxy]benzenecarbothioamide?
The InChIKey is PBTNLQZBLPNZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2S/c1-11-10-12(17)6-7-14(11)19-8-9-20-15-5-3-2-4-13(15)16(18)21/h2-7,10H,8-9H2,1H3,(H2,18,21).
What are the key properties of 2-[2-(4-bromo-2-methylphenoxy)ethoxy]benzenecarbothioamide?
2-[2-(4-bromo-2-methylphenoxy)ethoxy]benzenecarbothioamide has a molecular weight of 366.28 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromo-2-methylphenoxy)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 63216877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).