2-[(1-amino-1-sulfanylidenepentan-3-yl)-methylamino]-N-propylacetamide

C11H23N3OS — CID 61451371

IUPAC2-[(1-amino-1-sulfanylidenepentan-3-yl)-methylamino]-N-propylacetamide
SMILESCCCNC(=O)CN(C)C(CC)CC(N)=S
InChIInChI=1S/C11H23N3OS/c1-4-6-13-11(15)8-14(3)9(5-2)7-10(12)16/h9H,4-8H2,1-3H3,(H2,12,16)(H,13,15)
InChIKeyCSFWGMFGGLMQBR-UHFFFAOYSA-N
MW245.39 g/mol
LogP0.90
Rot. Bonds8

About 2-[(1-amino-1-sulfanylidenepentan-3-yl)-methylamino]-N-propylacetamide

2-[(1-amino-1-sulfanylidenepentan-3-yl)-methylamino]-N-propylacetamide (PubChem CID 61451371) has the molecular formula C11H23N3OS and a molecular weight of 245.39 g/mol. Its IUPAC name is 2-[(1-amino-1-sulfanylidenepentan-3-yl)-methylamino]-N-propylacetamide.

Molecular Properties

Compound Name2-[(1-amino-1-sulfanylidenepentan-3-yl)-methylamino]-N-propylacetamide
PubChem CID61451371
Molecular FormulaC11H23N3OS
Molecular Weight245.39 g/mol
Exact Mass245.16
IUPAC Name2-[(1-amino-1-sulfanylidenepentan-3-yl)-methylamino]-N-propylacetamide
SMILESCCCNC(=O)CN(C)C(CC)CC(N)=S
InChIInChI=1S/C11H23N3OS/c1-4-6-13-11(15)8-14(3)9(5-2)7-10(12)16/h9H,4-8H2,1-3H3,(H2,12,16)(H,13,15)
InChIKeyCSFWGMFGGLMQBR-UHFFFAOYSA-N
XLogP0.90
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
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

N-(2-aminoethyl)-2-[methyl(pentan-3-yl)amino]acetamide
CID 61209052
3-[butyl(methyl)amino]pentanethioamide
CID 43174954
2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-N-propylpropanamide
CID 63224149
3-[2-hydroxyethyl(methyl)amino]pentanethioamide
CID 60960763
2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-N-methylacetamide
CID 60913837
2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]pentanoic acid
CID 83041705
2-[2-hydroxyethyl(pentan-3-yl)amino]-N-propylacetamide
CID 62016057
2-[(1-amino-1-sulfanylidenepentan-3-yl)-propylamino]-N,N-dimethylacetamide
CID 54985350
3-[methyl(2,2,2-trifluoroethyl)amino]pentanethioamide
CID 60891383
4,4,4-trifluoro-3-[methyl-[2-oxo-2-(propylcarbamoylamino)ethyl]amino]butanamide
CID 167820790
1-carbamothioyl-N-methyl-N-[2-oxo-2-(propylamino)ethyl]cyclopentane-1-carboxamide
CID 55037771
2-[acetyl(propan-2-yl)amino]-N-propylacetamide
CID 113158097

Frequently Asked Questions

What is the IUPAC name of 2-[(1-amino-1-sulfanylidenepentan-3-yl)-methylamino]-N-propylacetamide?
The IUPAC name of 2-[(1-amino-1-sulfanylidenepentan-3-yl)-methylamino]-N-propylacetamide (CID 61451371) is 2-[(1-amino-1-sulfanylidenepentan-3-yl)-methylamino]-N-propylacetamide.
What is the SMILES notation for 2-[(1-amino-1-sulfanylidenepentan-3-yl)-methylamino]-N-propylacetamide?
The canonical SMILES for 2-[(1-amino-1-sulfanylidenepentan-3-yl)-methylamino]-N-propylacetamide is CCCNC(=O)CN(C)C(CC)CC(N)=S.
What is the InChIKey of 2-[(1-amino-1-sulfanylidenepentan-3-yl)-methylamino]-N-propylacetamide?
The InChIKey is CSFWGMFGGLMQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3OS/c1-4-6-13-11(15)8-14(3)9(5-2)7-10(12)16/h9H,4-8H2,1-3H3,(H2,12,16)(H,13,15).
What are the key properties of 2-[(1-amino-1-sulfanylidenepentan-3-yl)-methylamino]-N-propylacetamide?
2-[(1-amino-1-sulfanylidenepentan-3-yl)-methylamino]-N-propylacetamide has a molecular weight of 245.39 g/mol, XLogP of 0.90, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-amino-1-sulfanylidenepentan-3-yl)-methylamino]-N-propylacetamide is sourced from PubChem (CID 61451371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).