2-[(2-amino-2-sulfanylideneethyl)-methylamino]-N-cycloheptylacetamide

C12H23N3OS — CID 55024099

IUPAC2-[(2-amino-2-sulfanylideneethyl)-methylamino]-N-cycloheptylacetamide
SMILESCN(CC(=O)NC1CCCCCC1)CC(N)=S
InChIInChI=1S/C12H23N3OS/c1-15(8-11(13)17)9-12(16)14-10-6-4-2-3-5-7-10/h10H,2-9H2,1H3,(H2,13,17)(H,14,16)
InChIKeyJBHNZIPOLVKFMM-UHFFFAOYSA-N
MW257.40 g/mol
LogP1.04
Rot. Bonds5

About 2-[(2-amino-2-sulfanylideneethyl)-methylamino]-N-cycloheptylacetamide

2-[(2-amino-2-sulfanylideneethyl)-methylamino]-N-cycloheptylacetamide (PubChem CID 55024099) has the molecular formula C12H23N3OS and a molecular weight of 257.40 g/mol. Its IUPAC name is 2-[(2-amino-2-sulfanylideneethyl)-methylamino]-N-cycloheptylacetamide.

Molecular Properties

Compound Name2-[(2-amino-2-sulfanylideneethyl)-methylamino]-N-cycloheptylacetamide
PubChem CID55024099
Molecular FormulaC12H23N3OS
Molecular Weight257.40 g/mol
Exact Mass257.16
IUPAC Name2-[(2-amino-2-sulfanylideneethyl)-methylamino]-N-cycloheptylacetamide
SMILESCN(CC(=O)NC1CCCCCC1)CC(N)=S
InChIInChI=1S/C12H23N3OS/c1-15(8-11(13)17)9-12(16)14-10-6-4-2-3-5-7-10/h10H,2-9H2,1H3,(H2,13,17)(H,14,16)
InChIKeyJBHNZIPOLVKFMM-UHFFFAOYSA-N
XLogP1.04
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 51.04
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-[(2-amino-2-sulfanylideneethyl)-methylamino]-N-cyclohexylacetamide
CID 60729940
2-[(2-amino-2-sulfanylideneethyl)-methylamino]-N-cyclopentylacetamide
CID 60730257
2-[(3-amino-3-sulfanylidenepropyl)-methylamino]-N-cyclohexylacetamide
CID 43186296
methyl 2-[[2-(cyclohexylamino)-2-oxoethyl]-methylamino]acetate
CID 55028611
N-cyclopentyl-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]acetamide
CID 78809352
3-[[2-(cyclohexylamino)-2-oxoethyl]-methylamino]propanoic acid
CID 60986544
2-[(3-amino-2,2-dimethylpropyl)-methylamino]-N-cyclohexylacetamide
CID 79651871
4-[[2-(cycloheptylamino)-2-oxoethyl]-methylamino]butanoic acid
CID 55006417
2-[(3-amino-2,2-dimethylpropyl)-methylamino]-N-cycloheptylacetamide;hydrochloride
CID 119928901
4-amino-N-cyclopentyl-4-sulfanylidenebutanamide
CID 82112394
N-cycloheptyl-2-[(1-hydroxycyclopentyl)methyl-methylamino]acetamide
CID 115758301
N-cycloheptyl-2-[5-hydroxypentyl(methyl)amino]acetamide
CID 107204158

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-2-sulfanylideneethyl)-methylamino]-N-cycloheptylacetamide?
The IUPAC name of 2-[(2-amino-2-sulfanylideneethyl)-methylamino]-N-cycloheptylacetamide (CID 55024099) is 2-[(2-amino-2-sulfanylideneethyl)-methylamino]-N-cycloheptylacetamide.
What is the SMILES notation for 2-[(2-amino-2-sulfanylideneethyl)-methylamino]-N-cycloheptylacetamide?
The canonical SMILES for 2-[(2-amino-2-sulfanylideneethyl)-methylamino]-N-cycloheptylacetamide is CN(CC(=O)NC1CCCCCC1)CC(N)=S.
What is the InChIKey of 2-[(2-amino-2-sulfanylideneethyl)-methylamino]-N-cycloheptylacetamide?
The InChIKey is JBHNZIPOLVKFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3OS/c1-15(8-11(13)17)9-12(16)14-10-6-4-2-3-5-7-10/h10H,2-9H2,1H3,(H2,13,17)(H,14,16).
What are the key properties of 2-[(2-amino-2-sulfanylideneethyl)-methylamino]-N-cycloheptylacetamide?
2-[(2-amino-2-sulfanylideneethyl)-methylamino]-N-cycloheptylacetamide has a molecular weight of 257.40 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-2-sulfanylideneethyl)-methylamino]-N-cycloheptylacetamide is sourced from PubChem (CID 55024099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).