N-(2-aminoethyl)-3-methylbutanethioamide;ethane

C9H22N2S — CID 143500077

IUPACN-(2-aminoethyl)-3-methylbutanethioamide;ethane
SMILESCC.CC(C)CC(=S)NCCN
InChIInChI=1S/C7H16N2S.C2H6/c1-6(2)5-7(10)9-4-3-8;1-2/h6H,3-5,8H2,1-2H3,(H,9,10);1-2H3
InChIKeyMFSCVJRFAPHYRI-UHFFFAOYSA-N
MW190.36 g/mol
LogP1.93
Rot. Bonds4

About N-(2-aminoethyl)-3-methylbutanethioamide;ethane

N-(2-aminoethyl)-3-methylbutanethioamide;ethane (PubChem CID 143500077) has the molecular formula C9H22N2S and a molecular weight of 190.36 g/mol. Its IUPAC name is N-(2-aminoethyl)-3-methylbutanethioamide;ethane.

Molecular Properties

Compound NameN-(2-aminoethyl)-3-methylbutanethioamide;ethane
PubChem CID143500077
Molecular FormulaC9H22N2S
Molecular Weight190.36 g/mol
Exact Mass190.15
IUPAC NameN-(2-aminoethyl)-3-methylbutanethioamide;ethane
SMILESCC.CC(C)CC(=S)NCCN
InChIInChI=1S/C7H16N2S.C2H6/c1-6(2)5-7(10)9-4-3-8;1-2/h6H,3-5,8H2,1-2H3,(H,9,10);1-2H3
InChIKeyMFSCVJRFAPHYRI-UHFFFAOYSA-N
XLogP1.93
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.36
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(2-aminoethyl)-3-methylbutanethioamide;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Oxamide, N,N'-dipentyldithio-
CID 3033319
Malonamide, N,N'-dimethyl-2-(2-(dimethylamino)ethyl)dithio-
CID 3032956
Ethanedithioamide, N,N'-bis(3-methylbutyl)-
CID 12029445
N,N'-diisobutyldithiooxamide
CID 12684681
N~1~,N~2~-Dibutylethanebis(thioamide)
CID 1897108
N-(3-methylbutyl)ethanethioamide
CID 55286962
Ethanedithioamide,N'-dipropyl-
CID 5121824
N'-(4-methylpentyl)ethanedithioamide
CID 19995437
N-[4-(dimethylamino)-2-methylbutyl]methanethioamide
CID 53773400
N-(3,3-dimethylbutyl)ethanethioamide
CID 58780777
2-methyl-N-(2-methylpropyl)propanethioamide
CID 59465268
(2S)-2,3-diamino-N-[(2R)-4-methylpentan-2-yl]propanethioamide
CID 87430266

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-3-methylbutanethioamide;ethane?
The IUPAC name of N-(2-aminoethyl)-3-methylbutanethioamide;ethane (CID 143500077) is N-(2-aminoethyl)-3-methylbutanethioamide;ethane.
What is the SMILES notation for N-(2-aminoethyl)-3-methylbutanethioamide;ethane?
The canonical SMILES for N-(2-aminoethyl)-3-methylbutanethioamide;ethane is CC.CC(C)CC(=S)NCCN.
What is the InChIKey of N-(2-aminoethyl)-3-methylbutanethioamide;ethane?
The InChIKey is MFSCVJRFAPHYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2S.C2H6/c1-6(2)5-7(10)9-4-3-8;1-2/h6H,3-5,8H2,1-2H3,(H,9,10);1-2H3.
What are the key properties of N-(2-aminoethyl)-3-methylbutanethioamide;ethane?
N-(2-aminoethyl)-3-methylbutanethioamide;ethane has a molecular weight of 190.36 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-3-methylbutanethioamide;ethane is sourced from PubChem (CID 143500077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).