2-[(4-carbamothioylpyridazin-3-yl)amino]-N-propan-2-ylacetamide

C10H15N5OS — CID 80512381

IUPAC2-[(4-carbamothioylpyridazin-3-yl)amino]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CNc1nnccc1C(N)=S
InChIInChI=1S/C10H15N5OS/c1-6(2)14-8(16)5-12-10-7(9(11)17)3-4-13-15-10/h3-4,6H,5H2,1-2H3,(H2,11,17)(H,12,15)(H,14,16)
InChIKeyJSXISGVZVWXQKM-UHFFFAOYSA-N
MW253.33 g/mol
LogP0.05
Rot. Bonds5

About 2-[(4-carbamothioylpyridazin-3-yl)amino]-N-propan-2-ylacetamide

2-[(4-carbamothioylpyridazin-3-yl)amino]-N-propan-2-ylacetamide (PubChem CID 80512381) has the molecular formula C10H15N5OS and a molecular weight of 253.33 g/mol. Its IUPAC name is 2-[(4-carbamothioylpyridazin-3-yl)amino]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[(4-carbamothioylpyridazin-3-yl)amino]-N-propan-2-ylacetamide
PubChem CID80512381
Molecular FormulaC10H15N5OS
Molecular Weight253.33 g/mol
Exact Mass253.10
IUPAC Name2-[(4-carbamothioylpyridazin-3-yl)amino]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CNc1nnccc1C(N)=S
InChIInChI=1S/C10H15N5OS/c1-6(2)14-8(16)5-12-10-7(9(11)17)3-4-13-15-10/h3-4,6H,5H2,1-2H3,(H2,11,17)(H,12,15)(H,14,16)
InChIKeyJSXISGVZVWXQKM-UHFFFAOYSA-N
XLogP0.05
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-carbamothioylpyridazin-3-yl)amino]-N-propan-2-ylacetamide?
The IUPAC name of 2-[(4-carbamothioylpyridazin-3-yl)amino]-N-propan-2-ylacetamide (CID 80512381) is 2-[(4-carbamothioylpyridazin-3-yl)amino]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[(4-carbamothioylpyridazin-3-yl)amino]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[(4-carbamothioylpyridazin-3-yl)amino]-N-propan-2-ylacetamide is CC(C)NC(=O)CNc1nnccc1C(N)=S.
What is the InChIKey of 2-[(4-carbamothioylpyridazin-3-yl)amino]-N-propan-2-ylacetamide?
The InChIKey is JSXISGVZVWXQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5OS/c1-6(2)14-8(16)5-12-10-7(9(11)17)3-4-13-15-10/h3-4,6H,5H2,1-2H3,(H2,11,17)(H,12,15)(H,14,16).
What are the key properties of 2-[(4-carbamothioylpyridazin-3-yl)amino]-N-propan-2-ylacetamide?
2-[(4-carbamothioylpyridazin-3-yl)amino]-N-propan-2-ylacetamide has a molecular weight of 253.33 g/mol, XLogP of 0.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-carbamothioylpyridazin-3-yl)amino]-N-propan-2-ylacetamide is sourced from PubChem (CID 80512381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).