3-[(5-methylpyridazin-3-yl)-propan-2-ylamino]propanethioamide

C11H18N4S — CID 106549301

IUPAC3-[(5-methylpyridazin-3-yl)-propan-2-ylamino]propanethioamide
SMILESCc1cnnc(N(CCC(N)=S)C(C)C)c1
InChIInChI=1S/C11H18N4S/c1-8(2)15(5-4-10(12)16)11-6-9(3)7-13-14-11/h6-8H,4-5H2,1-3H3,(H2,12,16)
InChIKeyZTZVGJSYEMEDCL-UHFFFAOYSA-N
MW238.36 g/mol
LogP1.68
Rot. Bonds5

About 3-[(5-methylpyridazin-3-yl)-propan-2-ylamino]propanethioamide

3-[(5-methylpyridazin-3-yl)-propan-2-ylamino]propanethioamide (PubChem CID 106549301) has the molecular formula C11H18N4S and a molecular weight of 238.36 g/mol. Its IUPAC name is 3-[(5-methylpyridazin-3-yl)-propan-2-ylamino]propanethioamide.

Molecular Properties

Compound Name3-[(5-methylpyridazin-3-yl)-propan-2-ylamino]propanethioamide
PubChem CID106549301
Molecular FormulaC11H18N4S
Molecular Weight238.36 g/mol
Exact Mass238.13
IUPAC Name3-[(5-methylpyridazin-3-yl)-propan-2-ylamino]propanethioamide
SMILESCc1cnnc(N(CCC(N)=S)C(C)C)c1
InChIInChI=1S/C11H18N4S/c1-8(2)15(5-4-10(12)16)11-6-9(3)7-13-14-11/h6-8H,4-5H2,1-3H3,(H2,12,16)
InChIKeyZTZVGJSYEMEDCL-UHFFFAOYSA-N
XLogP1.68
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 51.68
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

3-[methyl-(5-methylpyridazin-3-yl)amino]butanethioamide
CID 106549306
3-[(2-methylpyrimidin-4-yl)-propan-2-ylamino]propanethioamide
CID 62785660
2-[(5-methylpyridazin-3-yl)-pentan-3-ylamino]ethanol
CID 106550364
3-[ethyl-(5-methylpyridazin-3-yl)amino]-2-methylpropanethioamide
CID 106549298
3-[propan-2-yl(quinolin-2-yl)amino]propanethioamide
CID 54996763
N-(2-chloroethyl)-5-methyl-N-pentan-3-ylpyridazin-3-amine
CID 106550626
3-[(3-bromo-4-pyridinyl)-propan-2-ylamino]propanethioamide
CID 104776587
ethyl 2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-4-methylpyrimidine-5-carboxylate
CID 83179890
N'-propan-2-yl-N'-(1,2,4-triazin-6-yl)ethane-1,2-diamine
CID 112709499
N'-methyl-N-(2-methylpropyl)-N'-(5-methylpyridazin-3-yl)ethane-1,2-diamine
CID 106550541
3-[ethyl-(5-methylpyridazin-3-yl)amino]-N'-hydroxy-2-methylpropanimidamide
CID 106549390
3-[2-methylpropyl(pyridazin-3-yl)amino]propanethioamide
CID 62482619

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methylpyridazin-3-yl)-propan-2-ylamino]propanethioamide?
The IUPAC name of 3-[(5-methylpyridazin-3-yl)-propan-2-ylamino]propanethioamide (CID 106549301) is 3-[(5-methylpyridazin-3-yl)-propan-2-ylamino]propanethioamide.
What is the SMILES notation for 3-[(5-methylpyridazin-3-yl)-propan-2-ylamino]propanethioamide?
The canonical SMILES for 3-[(5-methylpyridazin-3-yl)-propan-2-ylamino]propanethioamide is Cc1cnnc(N(CCC(N)=S)C(C)C)c1.
What is the InChIKey of 3-[(5-methylpyridazin-3-yl)-propan-2-ylamino]propanethioamide?
The InChIKey is ZTZVGJSYEMEDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4S/c1-8(2)15(5-4-10(12)16)11-6-9(3)7-13-14-11/h6-8H,4-5H2,1-3H3,(H2,12,16).
What are the key properties of 3-[(5-methylpyridazin-3-yl)-propan-2-ylamino]propanethioamide?
3-[(5-methylpyridazin-3-yl)-propan-2-ylamino]propanethioamide has a molecular weight of 238.36 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methylpyridazin-3-yl)-propan-2-ylamino]propanethioamide is sourced from PubChem (CID 106549301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).