2-[2-(1-methylpyrazol-4-yl)ethyl-propylamino]ethanethioamide

C11H20N4S — CID 103002627

IUPAC2-[2-(1-methylpyrazol-4-yl)ethyl-propylamino]ethanethioamide
SMILESCCCN(CCc1cnn(C)c1)CC(N)=S
InChIInChI=1S/C11H20N4S/c1-3-5-15(9-11(12)16)6-4-10-7-13-14(2)8-10/h7-8H,3-6,9H2,1-2H3,(H2,12,16)
InChIKeyAJQXSPJVMSHOGX-UHFFFAOYSA-N
MW240.38 g/mol
LogP0.96
Rot. Bonds7

About 2-[2-(1-methylpyrazol-4-yl)ethyl-propylamino]ethanethioamide

2-[2-(1-methylpyrazol-4-yl)ethyl-propylamino]ethanethioamide (PubChem CID 103002627) has the molecular formula C11H20N4S and a molecular weight of 240.38 g/mol. Its IUPAC name is 2-[2-(1-methylpyrazol-4-yl)ethyl-propylamino]ethanethioamide.

Molecular Properties

Compound Name2-[2-(1-methylpyrazol-4-yl)ethyl-propylamino]ethanethioamide
PubChem CID103002627
Molecular FormulaC11H20N4S
Molecular Weight240.38 g/mol
Exact Mass240.14
IUPAC Name2-[2-(1-methylpyrazol-4-yl)ethyl-propylamino]ethanethioamide
SMILESCCCN(CCc1cnn(C)c1)CC(N)=S
InChIInChI=1S/C11H20N4S/c1-3-5-15(9-11(12)16)6-4-10-7-13-14(2)8-10/h7-8H,3-6,9H2,1-2H3,(H2,12,16)
InChIKeyAJQXSPJVMSHOGX-UHFFFAOYSA-N
XLogP0.96
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.38
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[cyclopentyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]ethanethioamide
CID 103002660
N'-[(1-methylpyrazol-4-yl)methyl]-N'-propylethane-1,2-diamine
CID 62127234
4-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]benzenecarbothioamide
CID 103002637
1-methyl-4-propylpyrazole;propane
CID 155742221
N'-hydroxy-3-[2-methylpropyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]propanimidamide
CID 103002963
2-(1-methylpyrazol-4-yl)ethanol
CID 17028076
4-(2-bromoethyl)-1-methylpyrazole
CID 54593836
ethane;4-ethyl-1-methylpyrazole
CID 143829284
3-[[(1-methylpyrazol-4-yl)methyl-propylamino]methyl]aniline
CID 55041381
2-[[(1-methylpyrazol-4-yl)methyl-propylamino]methyl]aniline
CID 62125850
1-[2-(1-methylpyrazol-4-yl)ethyl]piperidine-4-carbothioamide
CID 103002659
N-(2-chloroethyl)-2,2,2-trifluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
CID 107489094

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-methylpyrazol-4-yl)ethyl-propylamino]ethanethioamide?
The IUPAC name of 2-[2-(1-methylpyrazol-4-yl)ethyl-propylamino]ethanethioamide (CID 103002627) is 2-[2-(1-methylpyrazol-4-yl)ethyl-propylamino]ethanethioamide.
What is the SMILES notation for 2-[2-(1-methylpyrazol-4-yl)ethyl-propylamino]ethanethioamide?
The canonical SMILES for 2-[2-(1-methylpyrazol-4-yl)ethyl-propylamino]ethanethioamide is CCCN(CCc1cnn(C)c1)CC(N)=S.
What is the InChIKey of 2-[2-(1-methylpyrazol-4-yl)ethyl-propylamino]ethanethioamide?
The InChIKey is AJQXSPJVMSHOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4S/c1-3-5-15(9-11(12)16)6-4-10-7-13-14(2)8-10/h7-8H,3-6,9H2,1-2H3,(H2,12,16).
What are the key properties of 2-[2-(1-methylpyrazol-4-yl)ethyl-propylamino]ethanethioamide?
2-[2-(1-methylpyrazol-4-yl)ethyl-propylamino]ethanethioamide has a molecular weight of 240.38 g/mol, XLogP of 0.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methylpyrazol-4-yl)ethyl-propylamino]ethanethioamide is sourced from PubChem (CID 103002627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).