4-amino-N-(2,6-dimethylphenyl)-2-methyl-4-sulfanylidenebutanamide

C13H18N2OS — CID 82119337

IUPAC4-amino-N-(2,6-dimethylphenyl)-2-methyl-4-sulfanylidenebutanamide
SMILESCc1cccc(C)c1NC(=O)C(C)CC(N)=S
InChIInChI=1S/C13H18N2OS/c1-8-5-4-6-9(2)12(8)15-13(16)10(3)7-11(14)17/h4-6,10H,7H2,1-3H3,(H2,14,17)(H,15,16)
InChIKeyIJFGKVWIHBESKE-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.55
Rot. Bonds4

About 4-amino-N-(2,6-dimethylphenyl)-2-methyl-4-sulfanylidenebutanamide

4-amino-N-(2,6-dimethylphenyl)-2-methyl-4-sulfanylidenebutanamide (PubChem CID 82119337) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 4-amino-N-(2,6-dimethylphenyl)-2-methyl-4-sulfanylidenebutanamide.

Molecular Properties

Compound Name4-amino-N-(2,6-dimethylphenyl)-2-methyl-4-sulfanylidenebutanamide
PubChem CID82119337
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name4-amino-N-(2,6-dimethylphenyl)-2-methyl-4-sulfanylidenebutanamide
SMILESCc1cccc(C)c1NC(=O)C(C)CC(N)=S
InChIInChI=1S/C13H18N2OS/c1-8-5-4-6-9(2)12(8)15-13(16)10(3)7-11(14)17/h4-6,10H,7H2,1-3H3,(H2,14,17)(H,15,16)
InChIKeyIJFGKVWIHBESKE-UHFFFAOYSA-N
XLogP2.55
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.55
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

4-amino-N-(3,4-dimethylphenyl)-2-methyl-4-sulfanylidenebutanamide
CID 82119335
N-(2,6-dimethylphenyl)-2-methylpentanamide
CID 2890749
3-(2,6-dimethylanilino)butanethioamide
CID 82080364
N-(2,6-dimethylphenyl)-2-methylpropanamide;yttrium
CID 158388394
3-amino-N-(2-methyl-6-propan-2-ylphenyl)-3-sulfanylidenepropanamide
CID 28942450
N-(2,6-dimethylphenyl)-4-methyl-2-(methylamino)pentanamide
CID 110838096
N-[(2,6-dimethylphenyl)carbamothioyl]-2-methylpropanamide
CID 4928043
2-amino-N-(2,6-dimethylphenyl)butanamide;hydrochloride
CID 12546861
(2S)-2-(diethylamino)-N-(2,6-dimethylphenyl)propanamide
CID 7044016
3-chloro-2-methyl-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 62727710
5-amino-2-methyl-N-(2-methyl-6-propan-2-ylphenyl)pentanamide
CID 112517030
N-(2,6-dimethylphenyl)-2-(pentan-3-ylamino)butanamide
CID 67216874

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(2,6-dimethylphenyl)-2-methyl-4-sulfanylidenebutanamide?
The IUPAC name of 4-amino-N-(2,6-dimethylphenyl)-2-methyl-4-sulfanylidenebutanamide (CID 82119337) is 4-amino-N-(2,6-dimethylphenyl)-2-methyl-4-sulfanylidenebutanamide.
What is the SMILES notation for 4-amino-N-(2,6-dimethylphenyl)-2-methyl-4-sulfanylidenebutanamide?
The canonical SMILES for 4-amino-N-(2,6-dimethylphenyl)-2-methyl-4-sulfanylidenebutanamide is Cc1cccc(C)c1NC(=O)C(C)CC(N)=S.
What is the InChIKey of 4-amino-N-(2,6-dimethylphenyl)-2-methyl-4-sulfanylidenebutanamide?
The InChIKey is IJFGKVWIHBESKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-8-5-4-6-9(2)12(8)15-13(16)10(3)7-11(14)17/h4-6,10H,7H2,1-3H3,(H2,14,17)(H,15,16).
What are the key properties of 4-amino-N-(2,6-dimethylphenyl)-2-methyl-4-sulfanylidenebutanamide?
4-amino-N-(2,6-dimethylphenyl)-2-methyl-4-sulfanylidenebutanamide has a molecular weight of 250.37 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(2,6-dimethylphenyl)-2-methyl-4-sulfanylidenebutanamide is sourced from PubChem (CID 82119337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).