2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-N-propylpropanamide

C11H23N3OS — CID 63224149

IUPAC2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(C)C(C)CC(N)=S
InChIInChI=1S/C11H23N3OS/c1-5-6-13-11(15)9(3)14(4)8(2)7-10(12)16/h8-9H,5-7H2,1-4H3,(H2,12,16)(H,13,15)
InChIKeyJRNIXPRIYAFOCP-UHFFFAOYSA-N
MW245.39 g/mol
LogP0.90
Rot. Bonds7

About 2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-N-propylpropanamide

2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-N-propylpropanamide (PubChem CID 63224149) has the molecular formula C11H23N3OS and a molecular weight of 245.39 g/mol. Its IUPAC name is 2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-N-propylpropanamide.

Molecular Properties

Compound Name2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-N-propylpropanamide
PubChem CID63224149
Molecular FormulaC11H23N3OS
Molecular Weight245.39 g/mol
Exact Mass245.16
IUPAC Name2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(C)C(C)CC(N)=S
InChIInChI=1S/C11H23N3OS/c1-5-6-13-11(15)9(3)14(4)8(2)7-10(12)16/h8-9H,5-7H2,1-4H3,(H2,12,16)(H,13,15)
InChIKeyJRNIXPRIYAFOCP-UHFFFAOYSA-N
XLogP0.90
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 50.90
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-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-N,N-dimethylpropanamide
CID 63224012
2-(carbamothioylamino)-N-propylpropanamide
CID 61476796
3-[butan-2-yl(methyl)amino]butanethioamide
CID 60913502
2-[4-aminobutan-2-yl(methyl)amino]-N-butylpropanamide
CID 63225439
2-[(1-amino-1-sulfanylidenepentan-3-yl)-methylamino]-N-propylacetamide
CID 61451371
2-[4-aminobutan-2-yl(methyl)amino]-N-ethylpropanamide
CID 63225487
2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-N-methylacetamide
CID 60913837
methyl 2-[methyl-[1-oxo-1-(propylamino)propan-2-yl]amino]acetate
CID 60677105
2-[2-aminoethyl(propyl)amino]-N-propylpropanamide
CID 61349368
2-[(3-carbamothioylphenyl)methyl-methylamino]-N-propylpropanamide
CID 62966542
2-amino-N-propylpropanamide;ethane
CID 142837247
N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methylformamide
CID 64991857

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-N-propylpropanamide?
The IUPAC name of 2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-N-propylpropanamide (CID 63224149) is 2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-N-propylpropanamide.
What is the SMILES notation for 2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-N-propylpropanamide?
The canonical SMILES for 2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-N-propylpropanamide is CCCNC(=O)C(C)N(C)C(C)CC(N)=S.
What is the InChIKey of 2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-N-propylpropanamide?
The InChIKey is JRNIXPRIYAFOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3OS/c1-5-6-13-11(15)9(3)14(4)8(2)7-10(12)16/h8-9H,5-7H2,1-4H3,(H2,12,16)(H,13,15).
What are the key properties of 2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-N-propylpropanamide?
2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-N-propylpropanamide has a molecular weight of 245.39 g/mol, XLogP of 0.90, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-N-propylpropanamide is sourced from PubChem (CID 63224149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).