2-[(3-amino-2-methyl-3-sulfanylidenepropyl)-ethylamino]-N-tert-butylpropanamide

C13H27N3OS — CID 54987970

IUPAC2-[(3-amino-2-methyl-3-sulfanylidenepropyl)-ethylamino]-N-tert-butylpropanamide
SMILESCCN(CC(C)C(N)=S)C(C)C(=O)NC(C)(C)C
InChIInChI=1S/C13H27N3OS/c1-7-16(8-9(2)11(14)18)10(3)12(17)15-13(4,5)6/h9-10H,7-8H2,1-6H3,(H2,14,18)(H,15,17)
InChIKeyCTPLYIUZHAVOBJ-UHFFFAOYSA-N
MW273.45 g/mol
LogP1.53
Rot. Bonds6

About 2-[(3-amino-2-methyl-3-sulfanylidenepropyl)-ethylamino]-N-tert-butylpropanamide

2-[(3-amino-2-methyl-3-sulfanylidenepropyl)-ethylamino]-N-tert-butylpropanamide (PubChem CID 54987970) has the molecular formula C13H27N3OS and a molecular weight of 273.45 g/mol. Its IUPAC name is 2-[(3-amino-2-methyl-3-sulfanylidenepropyl)-ethylamino]-N-tert-butylpropanamide.

Molecular Properties

Compound Name2-[(3-amino-2-methyl-3-sulfanylidenepropyl)-ethylamino]-N-tert-butylpropanamide
PubChem CID54987970
Molecular FormulaC13H27N3OS
Molecular Weight273.45 g/mol
Exact Mass273.19
IUPAC Name2-[(3-amino-2-methyl-3-sulfanylidenepropyl)-ethylamino]-N-tert-butylpropanamide
SMILESCCN(CC(C)C(N)=S)C(C)C(=O)NC(C)(C)C
InChIInChI=1S/C13H27N3OS/c1-7-16(8-9(2)11(14)18)10(3)12(17)15-13(4,5)6/h9-10H,7-8H2,1-6H3,(H2,14,18)(H,15,17)
InChIKeyCTPLYIUZHAVOBJ-UHFFFAOYSA-N
XLogP1.53
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.45
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-amino-2-methyl-3-sulfanylidenepropyl)-ethylamino]-N-butylpropanamide
CID 54987379
N-tert-butyl-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]propanamide
CID 79389363
3-[ethyl-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]amino]-2-methylpropanoic acid
CID 62851344
2-[bis(2-hydroxyethyl)amino]-N-tert-butylpropanamide
CID 60686797
2-[[1-(tert-butylamino)-1-oxopropan-2-yl]-(carboxymethyl)amino]acetic acid
CID 63645143
2-(diethylamino)-N-(2,4,4-trimethylpentan-2-yl)propanamide
CID 3031109
3-[(1-amino-1-oxopropan-2-yl)-ethylamino]-2-methylpropanoic acid
CID 62853683
2-[2-aminoethyl(ethyl)amino]-N-(2-methylbutan-2-yl)propanamide
CID 61350485
2-[2-aminoethyl(2-methoxyethyl)amino]-N-tert-butylpropanamide
CID 113468478
2-[(3-amino-2-methyl-3-sulfanylidenepropyl)-methylamino]-N,N-diethylpropanamide
CID 54991974
2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N-tert-butylpropanamide
CID 54997777
3-amino-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-2-methyl-3-sulfanylidenepropanamide
CID 113407731

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-2-methyl-3-sulfanylidenepropyl)-ethylamino]-N-tert-butylpropanamide?
The IUPAC name of 2-[(3-amino-2-methyl-3-sulfanylidenepropyl)-ethylamino]-N-tert-butylpropanamide (CID 54987970) is 2-[(3-amino-2-methyl-3-sulfanylidenepropyl)-ethylamino]-N-tert-butylpropanamide.
What is the SMILES notation for 2-[(3-amino-2-methyl-3-sulfanylidenepropyl)-ethylamino]-N-tert-butylpropanamide?
The canonical SMILES for 2-[(3-amino-2-methyl-3-sulfanylidenepropyl)-ethylamino]-N-tert-butylpropanamide is CCN(CC(C)C(N)=S)C(C)C(=O)NC(C)(C)C.
What is the InChIKey of 2-[(3-amino-2-methyl-3-sulfanylidenepropyl)-ethylamino]-N-tert-butylpropanamide?
The InChIKey is CTPLYIUZHAVOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3OS/c1-7-16(8-9(2)11(14)18)10(3)12(17)15-13(4,5)6/h9-10H,7-8H2,1-6H3,(H2,14,18)(H,15,17).
What are the key properties of 2-[(3-amino-2-methyl-3-sulfanylidenepropyl)-ethylamino]-N-tert-butylpropanamide?
2-[(3-amino-2-methyl-3-sulfanylidenepropyl)-ethylamino]-N-tert-butylpropanamide has a molecular weight of 273.45 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-2-methyl-3-sulfanylidenepropyl)-ethylamino]-N-tert-butylpropanamide is sourced from PubChem (CID 54987970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).