3-(2,4,6-trimethylanilino)propanethioamide

C12H18N2S — CID 82080350

IUPAC3-(2,4,6-trimethylanilino)propanethioamide
SMILESCc1cc(C)c(NCCC(N)=S)c(C)c1
InChIInChI=1S/C12H18N2S/c1-8-6-9(2)12(10(3)7-8)14-5-4-11(13)15/h6-7,14H,4-5H2,1-3H3,(H2,13,15)
InChIKeyPTIDQAXHSPXVGP-UHFFFAOYSA-N
MW222.36 g/mol
LogP2.70
Rot. Bonds4

About 3-(2,4,6-trimethylanilino)propanethioamide

3-(2,4,6-trimethylanilino)propanethioamide (PubChem CID 82080350) has the molecular formula C12H18N2S and a molecular weight of 222.36 g/mol. Its IUPAC name is 3-(2,4,6-trimethylanilino)propanethioamide.

Molecular Properties

Compound Name3-(2,4,6-trimethylanilino)propanethioamide
PubChem CID82080350
Molecular FormulaC12H18N2S
Molecular Weight222.36 g/mol
Exact Mass222.12
IUPAC Name3-(2,4,6-trimethylanilino)propanethioamide
SMILESCc1cc(C)c(NCCC(N)=S)c(C)c1
InChIInChI=1S/C12H18N2S/c1-8-6-9(2)12(10(3)7-8)14-5-4-11(13)15/h6-7,14H,4-5H2,1-3H3,(H2,13,15)
InChIKeyPTIDQAXHSPXVGP-UHFFFAOYSA-N
XLogP2.70
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.36
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N'-(2,4,6-trimethylphenyl)ethane-1,2-diamine
CID 20780242
3-(2-chloro-4,6-dimethylanilino)propanamide
CID 82081050
(2,4,6-trimethylphenyl)thiourea
CID 2731118
N-butan-2-yl-3-(2,4,6-trimethylanilino)propanamide
CID 109012984
N-(3,3-dimethylbutyl)-2,4,6-trimethylaniline
CID 63448276
3-(2,4,6-trimethylanilino)butanethioamide
CID 82083745
3-(5-chloro-2-methylanilino)propanethioamide
CID 82081464
N-(2-methoxyethyl)-3-(2,4,6-trimethylanilino)propanamide
CID 109015060
N-pentyl-3-(2,4,6-trimethylanilino)propanamide
CID 109032138
3-(2-chloro-4,6-dimethylanilino)propanoic acid
CID 82316593
manganese;N'-methyl-N'-[2-(2,4,6-trimethylanilino)ethyl]-N-(2,4,6-trimethylphenyl)ethane-1,2-diamine
CID 66808827
N-(2-amino-2-sulfanylideneethyl)-N'-(2,4,6-trimethylphenyl)oxamide
CID 43316123

Frequently Asked Questions

What is the IUPAC name of 3-(2,4,6-trimethylanilino)propanethioamide?
The IUPAC name of 3-(2,4,6-trimethylanilino)propanethioamide (CID 82080350) is 3-(2,4,6-trimethylanilino)propanethioamide.
What is the SMILES notation for 3-(2,4,6-trimethylanilino)propanethioamide?
The canonical SMILES for 3-(2,4,6-trimethylanilino)propanethioamide is Cc1cc(C)c(NCCC(N)=S)c(C)c1.
What is the InChIKey of 3-(2,4,6-trimethylanilino)propanethioamide?
The InChIKey is PTIDQAXHSPXVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S/c1-8-6-9(2)12(10(3)7-8)14-5-4-11(13)15/h6-7,14H,4-5H2,1-3H3,(H2,13,15).
What are the key properties of 3-(2,4,6-trimethylanilino)propanethioamide?
3-(2,4,6-trimethylanilino)propanethioamide has a molecular weight of 222.36 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4,6-trimethylanilino)propanethioamide is sourced from PubChem (CID 82080350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).