3-(3-methylphenoxy)propanethioamide

C10H13NOS — CID 7745599

IUPAC3-(3-methylphenoxy)propanethioamide
SMILESCc1cccc(OCCC(N)=S)c1
InChIInChI=1S/C10H13NOS/c1-8-3-2-4-9(7-8)12-6-5-10(11)13/h2-4,7H,5-6H2,1H3,(H2,11,13)
InChIKeyWCPVBQFJWIEXLL-UHFFFAOYSA-N
MW195.29 g/mol
LogP2.05
Rot. Bonds4

About 3-(3-methylphenoxy)propanethioamide

3-(3-methylphenoxy)propanethioamide (PubChem CID 7745599) has the molecular formula C10H13NOS and a molecular weight of 195.29 g/mol. Its IUPAC name is 3-(3-methylphenoxy)propanethioamide.

Molecular Properties

Compound Name3-(3-methylphenoxy)propanethioamide
PubChem CID7745599
Molecular FormulaC10H13NOS
Molecular Weight195.29 g/mol
Exact Mass195.07
IUPAC Name3-(3-methylphenoxy)propanethioamide
SMILESCc1cccc(OCCC(N)=S)c1
InChIInChI=1S/C10H13NOS/c1-8-3-2-4-9(7-8)12-6-5-10(11)13/h2-4,7H,5-6H2,1H3,(H2,11,13)
InChIKeyWCPVBQFJWIEXLL-UHFFFAOYSA-N
XLogP2.05
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 52.05
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

N-(4-amino-4-sulfanylidenebutan-2-yl)-3-(3-methylphenoxy)propanamide
CID 62094235
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
1-methyl-3-[6-(3-methylphenoxy)hexoxy]benzene
CID 2304788
N,N-dimethyl-3-(3-methylphenoxy)propanamide
CID 60637097
1-hydroxy-4-(3-methylphenoxy)butan-2-one
CID 95437359
2-(3-methylphenoxy)ethyl butanoate
CID 13247559
3-[4-(3-methylphenoxy)butoxy]aniline
CID 39109349
3-[2-(3-methylphenoxy)ethylamino]pyrazine-2-carbothioamide
CID 62683112
N-[(2S)-1-aminopropan-2-yl]-3-(3-methylphenoxy)propanamide;hydrochloride
CID 120508578
4-(3-bromophenoxy)butanethioamide
CID 24706403
4-(3-methylphenoxy)butanoyl bromide
CID 21330549
N-(2-aminoethyl)-N-methyl-3-(3-methylphenoxy)propanamide
CID 55149658

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenoxy)propanethioamide?
The IUPAC name of 3-(3-methylphenoxy)propanethioamide (CID 7745599) is 3-(3-methylphenoxy)propanethioamide.
What is the SMILES notation for 3-(3-methylphenoxy)propanethioamide?
The canonical SMILES for 3-(3-methylphenoxy)propanethioamide is Cc1cccc(OCCC(N)=S)c1.
What is the InChIKey of 3-(3-methylphenoxy)propanethioamide?
The InChIKey is WCPVBQFJWIEXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NOS/c1-8-3-2-4-9(7-8)12-6-5-10(11)13/h2-4,7H,5-6H2,1H3,(H2,11,13).
What are the key properties of 3-(3-methylphenoxy)propanethioamide?
3-(3-methylphenoxy)propanethioamide has a molecular weight of 195.29 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenoxy)propanethioamide is sourced from PubChem (CID 7745599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).