2-[(1-amino-1-sulfanylidenepentan-3-yl)-propylamino]-N,N-dimethylacetamide

C12H25N3OS — CID 54985350

IUPAC2-[(1-amino-1-sulfanylidenepentan-3-yl)-propylamino]-N,N-dimethylacetamide
SMILESCCCN(CC(=O)N(C)C)C(CC)CC(N)=S
InChIInChI=1S/C12H25N3OS/c1-5-7-15(9-12(16)14(3)4)10(6-2)8-11(13)17/h10H,5-9H2,1-4H3,(H2,13,17)
InChIKeySYCWWQIGRKIIRN-UHFFFAOYSA-N
MW259.42 g/mol
LogP1.24
Rot. Bonds8

About 2-[(1-amino-1-sulfanylidenepentan-3-yl)-propylamino]-N,N-dimethylacetamide

2-[(1-amino-1-sulfanylidenepentan-3-yl)-propylamino]-N,N-dimethylacetamide (PubChem CID 54985350) has the molecular formula C12H25N3OS and a molecular weight of 259.42 g/mol. Its IUPAC name is 2-[(1-amino-1-sulfanylidenepentan-3-yl)-propylamino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(1-amino-1-sulfanylidenepentan-3-yl)-propylamino]-N,N-dimethylacetamide
PubChem CID54985350
Molecular FormulaC12H25N3OS
Molecular Weight259.42 g/mol
Exact Mass259.17
IUPAC Name2-[(1-amino-1-sulfanylidenepentan-3-yl)-propylamino]-N,N-dimethylacetamide
SMILESCCCN(CC(=O)N(C)C)C(CC)CC(N)=S
InChIInChI=1S/C12H25N3OS/c1-5-7-15(9-12(16)14(3)4)10(6-2)8-11(13)17/h10H,5-9H2,1-4H3,(H2,13,17)
InChIKeySYCWWQIGRKIIRN-UHFFFAOYSA-N
XLogP1.24
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.42
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[cyclopropylmethyl(propyl)amino]pentanethioamide
CID 61441831
3-[butyl(methyl)amino]pentanethioamide
CID 43174954
3-[3-(dimethylamino)propyl-ethylamino]pentanethioamide
CID 102993455
2-[(1-amino-1-sulfanylidenepentan-3-yl)-methylamino]-N-propylacetamide
CID 61451371
2-[(1-hydrazinyl-1-oxopropan-2-yl)-propylamino]-N,N-dimethylacetamide
CID 63578798
3-[2-hydroxyethyl(methyl)amino]pentanethioamide
CID 60960763
2-[(5-hydrazinyl-5-oxopentan-2-yl)-propylamino]-N,N-dimethylacetamide
CID 63577903
3-amino-N-methyl-N-pentan-3-yl-3-sulfanylidenepropanamide
CID 43571357
3-(aminomethyl)-N-[2-(dimethylamino)-2-oxoethyl]-N-propylpentanamide
CID 81087870
1-(2-amino-2-sulfanylideneethyl)-3,3-dimethyl-1-propylurea
CID 79154517
ethyl 2-[(2-amino-2-sulfanylideneethyl)-ethylamino]butanoate
CID 64660529
(2S)-2-amino-N-[2-(dimethylamino)-2-oxoethyl]-N-propylbutanamide
CID 79023216

Frequently Asked Questions

What is the IUPAC name of 2-[(1-amino-1-sulfanylidenepentan-3-yl)-propylamino]-N,N-dimethylacetamide?
The IUPAC name of 2-[(1-amino-1-sulfanylidenepentan-3-yl)-propylamino]-N,N-dimethylacetamide (CID 54985350) is 2-[(1-amino-1-sulfanylidenepentan-3-yl)-propylamino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(1-amino-1-sulfanylidenepentan-3-yl)-propylamino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(1-amino-1-sulfanylidenepentan-3-yl)-propylamino]-N,N-dimethylacetamide is CCCN(CC(=O)N(C)C)C(CC)CC(N)=S.
What is the InChIKey of 2-[(1-amino-1-sulfanylidenepentan-3-yl)-propylamino]-N,N-dimethylacetamide?
The InChIKey is SYCWWQIGRKIIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3OS/c1-5-7-15(9-12(16)14(3)4)10(6-2)8-11(13)17/h10H,5-9H2,1-4H3,(H2,13,17).
What are the key properties of 2-[(1-amino-1-sulfanylidenepentan-3-yl)-propylamino]-N,N-dimethylacetamide?
2-[(1-amino-1-sulfanylidenepentan-3-yl)-propylamino]-N,N-dimethylacetamide has a molecular weight of 259.42 g/mol, XLogP of 1.24, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-amino-1-sulfanylidenepentan-3-yl)-propylamino]-N,N-dimethylacetamide is sourced from PubChem (CID 54985350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).