4-amino-N,2-dimethyl-N-phenyl-4-sulfanylidenebutanamide

C12H16N2OS — CID 82116786

IUPAC4-amino-N,2-dimethyl-N-phenyl-4-sulfanylidenebutanamide
SMILESCC(CC(N)=S)C(=O)N(C)c1ccccc1
InChIInChI=1S/C12H16N2OS/c1-9(8-11(13)16)12(15)14(2)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H2,13,16)
InChIKeyGRXBJLXUKNQKCJ-UHFFFAOYSA-N
MW236.34 g/mol
LogP1.96
Rot. Bonds4

About 4-amino-N,2-dimethyl-N-phenyl-4-sulfanylidenebutanamide

4-amino-N,2-dimethyl-N-phenyl-4-sulfanylidenebutanamide (PubChem CID 82116786) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 4-amino-N,2-dimethyl-N-phenyl-4-sulfanylidenebutanamide.

Molecular Properties

Compound Name4-amino-N,2-dimethyl-N-phenyl-4-sulfanylidenebutanamide
PubChem CID82116786
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name4-amino-N,2-dimethyl-N-phenyl-4-sulfanylidenebutanamide
SMILESCC(CC(N)=S)C(=O)N(C)c1ccccc1
InChIInChI=1S/C12H16N2OS/c1-9(8-11(13)16)12(15)14(2)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H2,13,16)
InChIKeyGRXBJLXUKNQKCJ-UHFFFAOYSA-N
XLogP1.96
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 51.96
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-amino-N-methyl-N-phenyl-3-sulfanylidenepropanamide
CID 28942333
3-amino-N,2-dimethyl-N-(4-phenylphenyl)propanamide
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4-amino-N,3-dimethyl-N-phenylbutanamide
CID 81071544
N-methyl-N-phenyl-2-sulfanylsulfonodithioylpropanamide
CID 59650840
2-butylsulfanyl-N-methyl-N-phenylpropanamide
CID 78762085
3-(1-aminopropan-2-yl)-1-methyl-1-phenylurea
CID 82507336
2,3,3-trifluoro-N-methyl-N-phenylpropanamide
CID 174784767
2-hydroxy-2-[1-hydroxy-2-(N-methylanilino)-2-oxoethyl]sulfanyl-N-methyl-N-phenylacetamide
CID 68882246
N,3-dimethyl-N-phenylpentanamide
CID 147359069
N-(4-aminophenyl)-N,2-dimethylbutanamide
CID 43114423
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8937671
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-methyl-N-phenylpropanamide
CID 4814927

Frequently Asked Questions

What is the IUPAC name of 4-amino-N,2-dimethyl-N-phenyl-4-sulfanylidenebutanamide?
The IUPAC name of 4-amino-N,2-dimethyl-N-phenyl-4-sulfanylidenebutanamide (CID 82116786) is 4-amino-N,2-dimethyl-N-phenyl-4-sulfanylidenebutanamide.
What is the SMILES notation for 4-amino-N,2-dimethyl-N-phenyl-4-sulfanylidenebutanamide?
The canonical SMILES for 4-amino-N,2-dimethyl-N-phenyl-4-sulfanylidenebutanamide is CC(CC(N)=S)C(=O)N(C)c1ccccc1.
What is the InChIKey of 4-amino-N,2-dimethyl-N-phenyl-4-sulfanylidenebutanamide?
The InChIKey is GRXBJLXUKNQKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-9(8-11(13)16)12(15)14(2)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H2,13,16).
What are the key properties of 4-amino-N,2-dimethyl-N-phenyl-4-sulfanylidenebutanamide?
4-amino-N,2-dimethyl-N-phenyl-4-sulfanylidenebutanamide has a molecular weight of 236.34 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N,2-dimethyl-N-phenyl-4-sulfanylidenebutanamide is sourced from PubChem (CID 82116786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).