3-methyl-4-(propoxymethyl)benzenecarbothioamide

C12H17NOS — CID 114482242

IUPAC3-methyl-4-(propoxymethyl)benzenecarbothioamide
SMILESCCCOCc1ccc(C(N)=S)cc1C
InChIInChI=1S/C12H17NOS/c1-3-6-14-8-11-5-4-10(12(13)15)7-9(11)2/h4-5,7H,3,6,8H2,1-2H3,(H2,13,15)
InChIKeyXRYMIUMHSLHODY-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.56
Rot. Bonds5

About 3-methyl-4-(propoxymethyl)benzenecarbothioamide

3-methyl-4-(propoxymethyl)benzenecarbothioamide (PubChem CID 114482242) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is 3-methyl-4-(propoxymethyl)benzenecarbothioamide.

Molecular Properties

Compound Name3-methyl-4-(propoxymethyl)benzenecarbothioamide
PubChem CID114482242
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name3-methyl-4-(propoxymethyl)benzenecarbothioamide
SMILESCCCOCc1ccc(C(N)=S)cc1C
InChIInChI=1S/C12H17NOS/c1-3-6-14-8-11-5-4-10(12(13)15)7-9(11)2/h4-5,7H,3,6,8H2,1-2H3,(H2,13,15)
InChIKeyXRYMIUMHSLHODY-UHFFFAOYSA-N
XLogP2.56
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.56
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

4-(2-methoxyethoxymethyl)-3-methylbenzenecarbothioamide
CID 114482192
3-fluoro-4-(propoxymethyl)benzenecarbothioamide
CID 43248082
N'-hydroxy-3-methyl-4-(propoxymethyl)benzenecarboximidamide
CID 114483267
4-fluoro-3-(2-propoxyethoxymethyl)benzenecarbothioamide
CID 55232851
4-(cyclohexylmethoxymethyl)-3-methylbenzenecarbothioamide
CID 114482260
4-[(2,6-dimethylphenoxy)methyl]-3-methylbenzenecarbothioamide
CID 114482196
4-(2-butoxyethoxymethyl)-3-chlorobenzenecarbothioamide
CID 102666550
4-(2-aminoethoxymethyl)-3-methylbenzamide
CID 114484486
4-[(3-ethylphenoxy)methyl]-3-methylbenzenecarbothioamide
CID 114482207
4-[(2,3-dimethylphenoxy)methyl]-3-methylbenzenecarbothioamide
CID 114482203
3-fluoro-4-(2-methoxyethoxymethyl)benzenecarbothioamide
CID 24706679
4-[(3-methoxyphenoxy)methyl]-3-methylbenzenecarbothioamide
CID 114482204

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(propoxymethyl)benzenecarbothioamide?
The IUPAC name of 3-methyl-4-(propoxymethyl)benzenecarbothioamide (CID 114482242) is 3-methyl-4-(propoxymethyl)benzenecarbothioamide.
What is the SMILES notation for 3-methyl-4-(propoxymethyl)benzenecarbothioamide?
The canonical SMILES for 3-methyl-4-(propoxymethyl)benzenecarbothioamide is CCCOCc1ccc(C(N)=S)cc1C.
What is the InChIKey of 3-methyl-4-(propoxymethyl)benzenecarbothioamide?
The InChIKey is XRYMIUMHSLHODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-3-6-14-8-11-5-4-10(12(13)15)7-9(11)2/h4-5,7H,3,6,8H2,1-2H3,(H2,13,15).
What are the key properties of 3-methyl-4-(propoxymethyl)benzenecarbothioamide?
3-methyl-4-(propoxymethyl)benzenecarbothioamide has a molecular weight of 223.34 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(propoxymethyl)benzenecarbothioamide is sourced from PubChem (CID 114482242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).