3-amino-N-(2-methyl-6-propan-2-ylphenyl)-3-sulfanylidenepropanamide

C13H18N2OS — CID 28942450

IUPAC3-amino-N-(2-methyl-6-propan-2-ylphenyl)-3-sulfanylidenepropanamide
SMILESCc1cccc(C(C)C)c1NC(=O)CC(N)=S
InChIInChI=1S/C13H18N2OS/c1-8(2)10-6-4-5-9(3)13(10)15-12(16)7-11(14)17/h4-6,8H,7H2,1-3H3,(H2,14,17)(H,15,16)
InChIKeyHKJVIXJDXICNSR-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.73
Rot. Bonds4

About 3-amino-N-(2-methyl-6-propan-2-ylphenyl)-3-sulfanylidenepropanamide

3-amino-N-(2-methyl-6-propan-2-ylphenyl)-3-sulfanylidenepropanamide (PubChem CID 28942450) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 3-amino-N-(2-methyl-6-propan-2-ylphenyl)-3-sulfanylidenepropanamide.

Molecular Properties

Compound Name3-amino-N-(2-methyl-6-propan-2-ylphenyl)-3-sulfanylidenepropanamide
PubChem CID28942450
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name3-amino-N-(2-methyl-6-propan-2-ylphenyl)-3-sulfanylidenepropanamide
SMILESCc1cccc(C(C)C)c1NC(=O)CC(N)=S
InChIInChI=1S/C13H18N2OS/c1-8(2)10-6-4-5-9(3)13(10)15-12(16)7-11(14)17/h4-6,8H,7H2,1-3H3,(H2,14,17)(H,15,16)
InChIKeyHKJVIXJDXICNSR-UHFFFAOYSA-N
XLogP2.73
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 ≤ 52.73
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-methyl-6-propan-2-ylphenyl)-2-sulfanylacetamide
CID 715390
2-(methylamino)-N-(2-methyl-6-propan-2-ylphenyl)acetamide;hydrochloride
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4-(2-methyl-6-propan-2-ylanilino)-4-oxobutanoic acid
CID 9154947
N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 729062
N',N'-diethyl-N-(2-methyl-6-propan-2-ylphenyl)propanediamide
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4-hydroxy-N-(2-methyl-6-propan-2-ylphenyl)butanamide
CID 79019177
2-cyano-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 3634082
N-(3-acetamidophenyl)-N'-(2-methyl-6-propan-2-ylphenyl)propanediamide
CID 108954586
2-[ethyl(methyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 60516691
N-(2-methyl-6-propan-2-ylphenyl)-2-(propylamino)acetamide
CID 60648439
N-(2-methyl-6-propan-2-ylphenyl)-3-methylsulfanylpropanamide
CID 112789085
N-(3,5-dichlorophenyl)-N'-(2-methyl-6-propan-2-ylphenyl)propanediamide
CID 108954608

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2-methyl-6-propan-2-ylphenyl)-3-sulfanylidenepropanamide?
The IUPAC name of 3-amino-N-(2-methyl-6-propan-2-ylphenyl)-3-sulfanylidenepropanamide (CID 28942450) is 3-amino-N-(2-methyl-6-propan-2-ylphenyl)-3-sulfanylidenepropanamide.
What is the SMILES notation for 3-amino-N-(2-methyl-6-propan-2-ylphenyl)-3-sulfanylidenepropanamide?
The canonical SMILES for 3-amino-N-(2-methyl-6-propan-2-ylphenyl)-3-sulfanylidenepropanamide is Cc1cccc(C(C)C)c1NC(=O)CC(N)=S.
What is the InChIKey of 3-amino-N-(2-methyl-6-propan-2-ylphenyl)-3-sulfanylidenepropanamide?
The InChIKey is HKJVIXJDXICNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-8(2)10-6-4-5-9(3)13(10)15-12(16)7-11(14)17/h4-6,8H,7H2,1-3H3,(H2,14,17)(H,15,16).
What are the key properties of 3-amino-N-(2-methyl-6-propan-2-ylphenyl)-3-sulfanylidenepropanamide?
3-amino-N-(2-methyl-6-propan-2-ylphenyl)-3-sulfanylidenepropanamide has a molecular weight of 250.37 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2-methyl-6-propan-2-ylphenyl)-3-sulfanylidenepropanamide is sourced from PubChem (CID 28942450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).