5-methyl-2-(2-methylpropoxy)benzenecarbothioamide

C12H17NOS — CID 107929464

IUPAC5-methyl-2-(2-methylpropoxy)benzenecarbothioamide
SMILESCc1ccc(OCC(C)C)c(C(N)=S)c1
InChIInChI=1S/C12H17NOS/c1-8(2)7-14-11-5-4-9(3)6-10(11)12(13)15/h4-6,8H,7H2,1-3H3,(H2,13,15)
InChIKeySKDXZTBASLCZIY-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.66
Rot. Bonds4

About 5-methyl-2-(2-methylpropoxy)benzenecarbothioamide

5-methyl-2-(2-methylpropoxy)benzenecarbothioamide (PubChem CID 107929464) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is 5-methyl-2-(2-methylpropoxy)benzenecarbothioamide.

Molecular Properties

Compound Name5-methyl-2-(2-methylpropoxy)benzenecarbothioamide
PubChem CID107929464
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name5-methyl-2-(2-methylpropoxy)benzenecarbothioamide
SMILESCc1ccc(OCC(C)C)c(C(N)=S)c1
InChIInChI=1S/C12H17NOS/c1-8(2)7-14-11-5-4-9(3)6-10(11)12(13)15/h4-6,8H,7H2,1-3H3,(H2,13,15)
InChIKeySKDXZTBASLCZIY-UHFFFAOYSA-N
XLogP2.66
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.66
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

5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenecarbothioamide
CID 114017189
1-[5-methyl-2-(2-methylpropoxy)phenyl]-2-propan-2-ylsulfanylethanone
CID 82052022
(E)-4-[5-methyl-2-(2-methylpropoxy)phenyl]-4-oxobut-2-enoic acid
CID 82052018
4-(2-methylpropoxy)benzene-1,3-dicarboxamide
CID 162371646
2-(cyclohexylmethoxy)-5-methylbenzenecarbothioamide
CID 107929587
2-[5-methyl-2-(2-methylpropoxy)phenyl]acetic acid
CID 39103888
5-fluoro-2-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide
CID 106447630
5-methyl-2-(oxan-4-ylmethoxy)benzenecarbothioamide
CID 107929588
2-(2-methylpropoxy)pyridine-3-carbothioamide
CID 24705507
2-(2,2-difluoroethoxy)-N'-hydroxy-5-methylbenzenecarboximidamide
CID 107930246
2-(2-ethoxyphenoxy)-5-methylbenzenecarbothioamide
CID 107929491
2-(2-methoxypropylamino)-5-methylbenzenecarbothioamide
CID 107929339

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(2-methylpropoxy)benzenecarbothioamide?
The IUPAC name of 5-methyl-2-(2-methylpropoxy)benzenecarbothioamide (CID 107929464) is 5-methyl-2-(2-methylpropoxy)benzenecarbothioamide.
What is the SMILES notation for 5-methyl-2-(2-methylpropoxy)benzenecarbothioamide?
The canonical SMILES for 5-methyl-2-(2-methylpropoxy)benzenecarbothioamide is Cc1ccc(OCC(C)C)c(C(N)=S)c1.
What is the InChIKey of 5-methyl-2-(2-methylpropoxy)benzenecarbothioamide?
The InChIKey is SKDXZTBASLCZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-8(2)7-14-11-5-4-9(3)6-10(11)12(13)15/h4-6,8H,7H2,1-3H3,(H2,13,15).
What are the key properties of 5-methyl-2-(2-methylpropoxy)benzenecarbothioamide?
5-methyl-2-(2-methylpropoxy)benzenecarbothioamide has a molecular weight of 223.34 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(2-methylpropoxy)benzenecarbothioamide is sourced from PubChem (CID 107929464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).