2-(3-methylbutoxymethyl)benzenecarbothioamide

C13H19NOS — CID 24709954

IUPAC2-(3-methylbutoxymethyl)benzenecarbothioamide
SMILESCC(C)CCOCc1ccccc1C(N)=S
InChIInChI=1S/C13H19NOS/c1-10(2)7-8-15-9-11-5-3-4-6-12(11)13(14)16/h3-6,10H,7-9H2,1-2H3,(H2,14,16)
InChIKeyLUVLYDMOOAWXFZ-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.88
Rot. Bonds6

About 2-(3-methylbutoxymethyl)benzenecarbothioamide

2-(3-methylbutoxymethyl)benzenecarbothioamide (PubChem CID 24709954) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is 2-(3-methylbutoxymethyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-(3-methylbutoxymethyl)benzenecarbothioamide
PubChem CID24709954
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name2-(3-methylbutoxymethyl)benzenecarbothioamide
SMILESCC(C)CCOCc1ccccc1C(N)=S
InChIInChI=1S/C13H19NOS/c1-10(2)7-8-15-9-11-5-3-4-6-12(11)13(14)16/h3-6,10H,7-9H2,1-2H3,(H2,14,16)
InChIKeyLUVLYDMOOAWXFZ-UHFFFAOYSA-N
XLogP2.88
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-propan-2-yloxyethoxymethyl)benzenecarbothioamide
CID 24690783
2-[2-(3-methylbutoxy)ethoxy]benzenecarbothioamide
CID 43291145
N'-hydroxy-2-(4-methylpentoxymethyl)benzenecarboximidamide
CID 43128393
N-(2-carbamothioylphenyl)-2-(3-methylbutoxy)acetamide
CID 24707112
1-fluoro-2-(3-methylbutoxymethyl)benzene
CID 91704397
2-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarbothioamide
CID 66276332
1-methoxy-2-(3-methylbutoxymethyl)benzene
CID 91710990
3-methylbutyl 2-(2-amino-2-sulfanylideneethyl)benzoate
CID 82179783
2-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide
CID 54999669
1-(3-methylbutoxymethyl)-2-(trifluoromethyl)benzene
CID 91723334
2-fluoro-3-(3-methylbutoxymethyl)aniline
CID 107347874
2-[(3,5-dimethylcyclohexyl)oxymethyl]benzenecarbothioamide
CID 64728595

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutoxymethyl)benzenecarbothioamide?
The IUPAC name of 2-(3-methylbutoxymethyl)benzenecarbothioamide (CID 24709954) is 2-(3-methylbutoxymethyl)benzenecarbothioamide.
What is the SMILES notation for 2-(3-methylbutoxymethyl)benzenecarbothioamide?
The canonical SMILES for 2-(3-methylbutoxymethyl)benzenecarbothioamide is CC(C)CCOCc1ccccc1C(N)=S.
What is the InChIKey of 2-(3-methylbutoxymethyl)benzenecarbothioamide?
The InChIKey is LUVLYDMOOAWXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-10(2)7-8-15-9-11-5-3-4-6-12(11)13(14)16/h3-6,10H,7-9H2,1-2H3,(H2,14,16).
What are the key properties of 2-(3-methylbutoxymethyl)benzenecarbothioamide?
2-(3-methylbutoxymethyl)benzenecarbothioamide has a molecular weight of 237.37 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutoxymethyl)benzenecarbothioamide is sourced from PubChem (CID 24709954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).