3-(N-ethyl-3-methylanilino)propanethioamide

C12H18N2S — CID 39160770

IUPAC3-(N-ethyl-3-methylanilino)propanethioamide
SMILESCCN(CCC(N)=S)c1cccc(C)c1
InChIInChI=1S/C12H18N2S/c1-3-14(8-7-12(13)15)11-6-4-5-10(2)9-11/h4-6,9H,3,7-8H2,1-2H3,(H2,13,15)
InChIKeyDFGIOAUVKAXYNK-UHFFFAOYSA-N
MW222.36 g/mol
LogP2.50
Rot. Bonds5

About 3-(N-ethyl-3-methylanilino)propanethioamide

3-(N-ethyl-3-methylanilino)propanethioamide (PubChem CID 39160770) has the molecular formula C12H18N2S and a molecular weight of 222.36 g/mol. Its IUPAC name is 3-(N-ethyl-3-methylanilino)propanethioamide.

Molecular Properties

Compound Name3-(N-ethyl-3-methylanilino)propanethioamide
PubChem CID39160770
Molecular FormulaC12H18N2S
Molecular Weight222.36 g/mol
Exact Mass222.12
IUPAC Name3-(N-ethyl-3-methylanilino)propanethioamide
SMILESCCN(CCC(N)=S)c1cccc(C)c1
InChIInChI=1S/C12H18N2S/c1-3-14(8-7-12(13)15)11-6-4-5-10(2)9-11/h4-6,9H,3,7-8H2,1-2H3,(H2,13,15)
InChIKeyDFGIOAUVKAXYNK-UHFFFAOYSA-N
XLogP2.50
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.36
LogP ≤ 52.50
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

3-(N-ethyl-3-methylanilino)propanimidamide;dihydrochloride
CID 42614728
N,N'-diethyl-N,N'-bis(3-methylphenyl)propane-1,3-diamine
CID 57172568
ethane;2-(N-ethyl-3-methylanilino)ethanol
CID 142945476
N,N'-diethyl-N,N'-bis(3-methylphenyl)hexane-1,6-diamine
CID 91719494
hydrazinyl 3-(N-ethyl-3-methylanilino)propanoate
CID 66337672
2-(N-ethylanilino)ethanol;2-(N-ethyl-3-methylanilino)ethanol
CID 67646691
N-ethyl-N-[[4-[(N-ethyl-3-methylanilino)methyl]phenyl]methyl]-3-methylaniline
CID 23342282
2-(N-ethyl-3-methylanilino)ethanimidamide
CID 61075863
N-[2-(dimethylamino)ethyl]-3-(N-ethyl-3-methylanilino)propanamide
CID 109016337
N-ethyl-3-(N-ethylanilino)-N-(3-methylphenyl)propanamide
CID 109036586
4-[(N-ethyl-3-methylanilino)methyl]phenol
CID 82973646
1-(N-ethyl-3-methylanilino)-4,4-dimethylpentan-3-ol
CID 62623748

Frequently Asked Questions

What is the IUPAC name of 3-(N-ethyl-3-methylanilino)propanethioamide?
The IUPAC name of 3-(N-ethyl-3-methylanilino)propanethioamide (CID 39160770) is 3-(N-ethyl-3-methylanilino)propanethioamide.
What is the SMILES notation for 3-(N-ethyl-3-methylanilino)propanethioamide?
The canonical SMILES for 3-(N-ethyl-3-methylanilino)propanethioamide is CCN(CCC(N)=S)c1cccc(C)c1.
What is the InChIKey of 3-(N-ethyl-3-methylanilino)propanethioamide?
The InChIKey is DFGIOAUVKAXYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S/c1-3-14(8-7-12(13)15)11-6-4-5-10(2)9-11/h4-6,9H,3,7-8H2,1-2H3,(H2,13,15).
What are the key properties of 3-(N-ethyl-3-methylanilino)propanethioamide?
3-(N-ethyl-3-methylanilino)propanethioamide has a molecular weight of 222.36 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-ethyl-3-methylanilino)propanethioamide is sourced from PubChem (CID 39160770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).