4-(3-hydroxy-3-methylbutoxy)-3,5-dimethylbenzenecarbothioamide

C14H21NO2S — CID 79355474

IUPAC4-(3-hydroxy-3-methylbutoxy)-3,5-dimethylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)cc(C)c1OCCC(C)(C)O
InChIInChI=1S/C14H21NO2S/c1-9-7-11(13(15)18)8-10(2)12(9)17-6-5-14(3,4)16/h7-8,16H,5-6H2,1-4H3,(H2,15,18)
InChIKeyOFAVGSSSCFXDIH-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.48
Rot. Bonds5

About 4-(3-hydroxy-3-methylbutoxy)-3,5-dimethylbenzenecarbothioamide

4-(3-hydroxy-3-methylbutoxy)-3,5-dimethylbenzenecarbothioamide (PubChem CID 79355474) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 4-(3-hydroxy-3-methylbutoxy)-3,5-dimethylbenzenecarbothioamide.

Molecular Properties

Compound Name4-(3-hydroxy-3-methylbutoxy)-3,5-dimethylbenzenecarbothioamide
PubChem CID79355474
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name4-(3-hydroxy-3-methylbutoxy)-3,5-dimethylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)cc(C)c1OCCC(C)(C)O
InChIInChI=1S/C14H21NO2S/c1-9-7-11(13(15)18)8-10(2)12(9)17-6-5-14(3,4)16/h7-8,16H,5-6H2,1-4H3,(H2,15,18)
InChIKeyOFAVGSSSCFXDIH-UHFFFAOYSA-N
XLogP2.48
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-(2,4,6-trimethylphenoxy)butan-2-ol
CID 79360580
4-(3-fluoropropoxy)-3,5-dimethylbenzenecarbothioamide
CID 81105439
4-(3-hydroxy-3-methylbutoxy)-3-methoxybenzenecarbothioamide
CID 79355160
4-(2,2-difluoroethoxy)-3,5-dimethylbenzenecarbothioamide
CID 65471348
4-[(3,5-dimethylphenyl)methoxy]-3,5-dimethylbenzenecarbothioamide
CID 65471912
4-(3-hydroxy-3-methylbutoxy)-3-(trifluoromethyl)benzenecarbothioamide
CID 115467987
ethyl 2-(4-carbamothioyl-2,6-dimethylphenoxy)acetate
CID 65470204
3,5-dimethyl-4-(3,3,3-trifluoropropoxy)benzoic acid
CID 64552924
2-(4-carbamothioyl-2,6-dimethylphenoxy)-N-(2-methoxyethyl)acetamide
CID 65471730
4-chloro-2-(3-hydroxy-3-methylbutoxy)benzenecarbothioamide
CID 114323128
4-[(4-bromothiophen-2-yl)methoxy]-3,5-dimethylbenzenecarbothioamide
CID 65471352
4-(3-hydroxy-3-methylbutoxy)-3-methylbenzoic acid
CID 107673552

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-3-methylbutoxy)-3,5-dimethylbenzenecarbothioamide?
The IUPAC name of 4-(3-hydroxy-3-methylbutoxy)-3,5-dimethylbenzenecarbothioamide (CID 79355474) is 4-(3-hydroxy-3-methylbutoxy)-3,5-dimethylbenzenecarbothioamide.
What is the SMILES notation for 4-(3-hydroxy-3-methylbutoxy)-3,5-dimethylbenzenecarbothioamide?
The canonical SMILES for 4-(3-hydroxy-3-methylbutoxy)-3,5-dimethylbenzenecarbothioamide is Cc1cc(C(N)=S)cc(C)c1OCCC(C)(C)O.
What is the InChIKey of 4-(3-hydroxy-3-methylbutoxy)-3,5-dimethylbenzenecarbothioamide?
The InChIKey is OFAVGSSSCFXDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-9-7-11(13(15)18)8-10(2)12(9)17-6-5-14(3,4)16/h7-8,16H,5-6H2,1-4H3,(H2,15,18).
What are the key properties of 4-(3-hydroxy-3-methylbutoxy)-3,5-dimethylbenzenecarbothioamide?
4-(3-hydroxy-3-methylbutoxy)-3,5-dimethylbenzenecarbothioamide has a molecular weight of 267.39 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-3-methylbutoxy)-3,5-dimethylbenzenecarbothioamide is sourced from PubChem (CID 79355474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).