3-(2,6-dimethylanilino)butanethioamide

C12H18N2S — CID 82080364

IUPAC3-(2,6-dimethylanilino)butanethioamide
SMILESCc1cccc(C)c1NC(C)CC(N)=S
InChIInChI=1S/C12H18N2S/c1-8-5-4-6-9(2)12(8)14-10(3)7-11(13)15/h4-6,10,14H,7H2,1-3H3,(H2,13,15)
InChIKeyFPHPEDNIQAGULL-UHFFFAOYSA-N
MW222.36 g/mol
LogP2.78
Rot. Bonds4

About 3-(2,6-dimethylanilino)butanethioamide

3-(2,6-dimethylanilino)butanethioamide (PubChem CID 82080364) has the molecular formula C12H18N2S and a molecular weight of 222.36 g/mol. Its IUPAC name is 3-(2,6-dimethylanilino)butanethioamide.

Molecular Properties

Compound Name3-(2,6-dimethylanilino)butanethioamide
PubChem CID82080364
Molecular FormulaC12H18N2S
Molecular Weight222.36 g/mol
Exact Mass222.12
IUPAC Name3-(2,6-dimethylanilino)butanethioamide
SMILESCc1cccc(C)c1NC(C)CC(N)=S
InChIInChI=1S/C12H18N2S/c1-8-5-4-6-9(2)12(8)14-10(3)7-11(13)15/h4-6,10,14H,7H2,1-3H3,(H2,13,15)
InChIKeyFPHPEDNIQAGULL-UHFFFAOYSA-N
XLogP2.78
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 ≤ 52.78
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

3-(2,4,6-trimethylanilino)butanethioamide
CID 82083745
4-amino-N-(2,6-dimethylphenyl)-2-methyl-4-sulfanylidenebutanamide
CID 82119337
3-(4-chloro-2-methylanilino)butanethioamide
CID 82085018
(2S)-2-(2,6-dimethylanilino)propanamide
CID 89462597
N-(1-methoxypropan-2-yl)-2,6-dimethylaniline
CID 10899497
3-amino-N-(2-methyl-6-propan-2-ylphenyl)-3-sulfanylidenepropanamide
CID 28942450
N-(1-ditert-butylphosphanylpropan-2-yl)-2,6-dimethylaniline
CID 59080054
ethyl 2-(2-carbamothioyl-6-methylanilino)propanoate
CID 107108016
2-(dicyclopropylmethylamino)-3-methylbenzenecarbothioamide
CID 107108014
N-(4-amino-4-sulfanylidenebutan-2-yl)-2,6-difluorobenzamide
CID 62094599
3-methyl-2-(3-methylbutylamino)benzenecarbothioamide
CID 107107719
3-(2-phenylethylamino)butanethioamide
CID 112508005

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylanilino)butanethioamide?
The IUPAC name of 3-(2,6-dimethylanilino)butanethioamide (CID 82080364) is 3-(2,6-dimethylanilino)butanethioamide.
What is the SMILES notation for 3-(2,6-dimethylanilino)butanethioamide?
The canonical SMILES for 3-(2,6-dimethylanilino)butanethioamide is Cc1cccc(C)c1NC(C)CC(N)=S.
What is the InChIKey of 3-(2,6-dimethylanilino)butanethioamide?
The InChIKey is FPHPEDNIQAGULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S/c1-8-5-4-6-9(2)12(8)14-10(3)7-11(13)15/h4-6,10,14H,7H2,1-3H3,(H2,13,15).
What are the key properties of 3-(2,6-dimethylanilino)butanethioamide?
3-(2,6-dimethylanilino)butanethioamide has a molecular weight of 222.36 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylanilino)butanethioamide is sourced from PubChem (CID 82080364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).