4-[(4-butan-2-ylphenoxy)methyl]benzenecarbothioamide

C18H21NOS — CID 107664941

IUPAC4-[(4-butan-2-ylphenoxy)methyl]benzenecarbothioamide
SMILESCCC(C)c1ccc(OCc2ccc(C(N)=S)cc2)cc1
InChIInChI=1S/C18H21NOS/c1-3-13(2)15-8-10-17(11-9-15)20-12-14-4-6-16(7-5-14)18(19)21/h4-11,13H,3,12H2,1-2H3,(H2,19,21)
InChIKeyOYHCZLKJIDEQOT-UHFFFAOYSA-N
MW299.44 g/mol
LogP4.41
Rot. Bonds6

About 4-[(4-butan-2-ylphenoxy)methyl]benzenecarbothioamide

4-[(4-butan-2-ylphenoxy)methyl]benzenecarbothioamide (PubChem CID 107664941) has the molecular formula C18H21NOS and a molecular weight of 299.44 g/mol. Its IUPAC name is 4-[(4-butan-2-ylphenoxy)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[(4-butan-2-ylphenoxy)methyl]benzenecarbothioamide
PubChem CID107664941
Molecular FormulaC18H21NOS
Molecular Weight299.44 g/mol
Exact Mass299.13
IUPAC Name4-[(4-butan-2-ylphenoxy)methyl]benzenecarbothioamide
SMILESCCC(C)c1ccc(OCc2ccc(C(N)=S)cc2)cc1
InChIInChI=1S/C18H21NOS/c1-3-13(2)15-8-10-17(11-9-15)20-12-14-4-6-16(7-5-14)18(19)21/h4-11,13H,3,12H2,1-2H3,(H2,19,21)
InChIKeyOYHCZLKJIDEQOT-UHFFFAOYSA-N
XLogP4.41
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-ethylphenoxy)methyl]benzenecarbothioamide
CID 7745351
1-butan-2-yl-4-[(4-ethylphenyl)methoxy]benzene
CID 107669037
1-butan-2-yl-4-(phenoxymethyl)benzene
CID 59819141
3-(4-phenylmethoxyphenyl)butanethioamide
CID 83932935
2-[4-[(4-ethylphenoxy)methyl]phenyl]propan-1-amine
CID 105350533
4-[(3,5-dimethylphenyl)methoxy]benzenecarbothioamide
CID 54911327
2-[4-[(4-ethoxyphenoxy)methyl]phenyl]propan-1-amine
CID 105350465
5-(4-butan-2-ylphenoxy)pentanethioamide
CID 107664949
4-(4-butan-2-ylphenoxy)-3-fluorobenzenecarbothioamide
CID 107664887
4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)methyl]-3,5-bis(phenylmethoxy)benzene
CID 158085246
4-[(4-butan-2-ylphenyl)methoxy]-2-hydroxybenzoic acid
CID 90075851
2-[4-[(4-methylphenoxy)methyl]phenyl]propan-1-amine
CID 105350241

Frequently Asked Questions

What is the IUPAC name of 4-[(4-butan-2-ylphenoxy)methyl]benzenecarbothioamide?
The IUPAC name of 4-[(4-butan-2-ylphenoxy)methyl]benzenecarbothioamide (CID 107664941) is 4-[(4-butan-2-ylphenoxy)methyl]benzenecarbothioamide.
What is the SMILES notation for 4-[(4-butan-2-ylphenoxy)methyl]benzenecarbothioamide?
The canonical SMILES for 4-[(4-butan-2-ylphenoxy)methyl]benzenecarbothioamide is CCC(C)c1ccc(OCc2ccc(C(N)=S)cc2)cc1.
What is the InChIKey of 4-[(4-butan-2-ylphenoxy)methyl]benzenecarbothioamide?
The InChIKey is OYHCZLKJIDEQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NOS/c1-3-13(2)15-8-10-17(11-9-15)20-12-14-4-6-16(7-5-14)18(19)21/h4-11,13H,3,12H2,1-2H3,(H2,19,21).
What are the key properties of 4-[(4-butan-2-ylphenoxy)methyl]benzenecarbothioamide?
4-[(4-butan-2-ylphenoxy)methyl]benzenecarbothioamide has a molecular weight of 299.44 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-butan-2-ylphenoxy)methyl]benzenecarbothioamide is sourced from PubChem (CID 107664941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).