2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]naphthalene-1-carbothioamide

C23H25NO2S — CID 22684330

IUPAC2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]naphthalene-1-carbothioamide
SMILESCc1ccc(C(C)C)c(OCCOc2ccc3ccccc3c2C(N)=S)c1
InChIInChI=1S/C23H25NO2S/c1-15(2)18-10-8-16(3)14-21(18)26-13-12-25-20-11-9-17-6-4-5-7-19(17)22(20)23(24)27/h4-11,14-15H,12-13H2,1-3H3,(H2,24,27)
InChIKeyFMJSXLRBVQTWHT-UHFFFAOYSA-N
MW379.53 g/mol
LogP5.36
Rot. Bonds7

About 2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]naphthalene-1-carbothioamide

2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]naphthalene-1-carbothioamide (PubChem CID 22684330) has the molecular formula C23H25NO2S and a molecular weight of 379.53 g/mol. Its IUPAC name is 2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]naphthalene-1-carbothioamide.

Molecular Properties

Compound Name2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]naphthalene-1-carbothioamide
PubChem CID22684330
Molecular FormulaC23H25NO2S
Molecular Weight379.53 g/mol
Exact Mass379.16
IUPAC Name2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]naphthalene-1-carbothioamide
SMILESCc1ccc(C(C)C)c(OCCOc2ccc3ccccc3c2C(N)=S)c1
InChIInChI=1S/C23H25NO2S/c1-15(2)18-10-8-16(3)14-21(18)26-13-12-25-20-11-9-17-6-4-5-7-19(17)22(20)23(24)27/h4-11,14-15H,12-13H2,1-3H3,(H2,24,27)
InChIKeyFMJSXLRBVQTWHT-UHFFFAOYSA-N
XLogP5.36
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.53
LogP ≤ 55.36
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

2-[2-(2,3,6-trimethylphenoxy)ethoxy]naphthalene-1-carbothioamide
CID 22681366
2-[2-(2,4-dichlorophenoxy)ethoxy]naphthalene-1-carbothioamide
CID 22680823
2-[2-(2-tert-butylphenoxy)ethoxy]naphthalene-1-carbothioamide
CID 20986366
2-[2-(2,5-dichlorophenoxy)ethoxy]naphthalene-1-carbothioamide
CID 22687058
2-[2-(2,5-dimethylphenoxy)ethoxy]naphthalene-1-carboxylic acid
CID 20990513
4-(5-methyl-2-propan-2-ylphenoxy)butan-2-amine
CID 43118963
4-[(5-methyl-2-propan-2-ylphenoxy)methyl]pyridine-2-carbothioamide
CID 63882322
2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 681895
[(Z)-[2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylideneamino]urea
CID 6054601
2-[4-methoxy-3-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]ethanamine
CID 20992244
2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carbothioamide
CID 82516151
[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]-piperidin-1-ylmethanethione
CID 1281079

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]naphthalene-1-carbothioamide?
The IUPAC name of 2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]naphthalene-1-carbothioamide (CID 22684330) is 2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]naphthalene-1-carbothioamide.
What is the SMILES notation for 2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]naphthalene-1-carbothioamide?
The canonical SMILES for 2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]naphthalene-1-carbothioamide is Cc1ccc(C(C)C)c(OCCOc2ccc3ccccc3c2C(N)=S)c1.
What is the InChIKey of 2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]naphthalene-1-carbothioamide?
The InChIKey is FMJSXLRBVQTWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO2S/c1-15(2)18-10-8-16(3)14-21(18)26-13-12-25-20-11-9-17-6-4-5-7-19(17)22(20)23(24)27/h4-11,14-15H,12-13H2,1-3H3,(H2,24,27).
What are the key properties of 2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]naphthalene-1-carbothioamide?
2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]naphthalene-1-carbothioamide has a molecular weight of 379.53 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]naphthalene-1-carbothioamide is sourced from PubChem (CID 22684330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).