4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)-N-[2-(dimethylamino)ethyl]piperazine-1-carbothioamide

C19H25ClN6OS — CID 8727144

IUPAC4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)-N-[2-(dimethylamino)ethyl]piperazine-1-carbothioamide
SMILESCN(C)CCNC(=S)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1
InChIInChI=1S/C19H25ClN6OS/c1-23(2)9-8-21-19(28)25-12-10-24(11-13-25)16-14-22-26(18(27)17(16)20)15-6-4-3-5-7-15/h3-7,14H,8-13H2,1-2H3,(H,21,28)
InChIKeyFULUHWPDMKPWGL-UHFFFAOYSA-N
MW420.97 g/mol
LogP1.44
Rot. Bonds5

About 4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)-N-[2-(dimethylamino)ethyl]piperazine-1-carbothioamide

4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)-N-[2-(dimethylamino)ethyl]piperazine-1-carbothioamide (PubChem CID 8727144) has the molecular formula C19H25ClN6OS and a molecular weight of 420.97 g/mol. Its IUPAC name is 4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)-N-[2-(dimethylamino)ethyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)-N-[2-(dimethylamino)ethyl]piperazine-1-carbothioamide
PubChem CID8727144
Molecular FormulaC19H25ClN6OS
Molecular Weight420.97 g/mol
Exact Mass420.15
IUPAC Name4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)-N-[2-(dimethylamino)ethyl]piperazine-1-carbothioamide
SMILESCN(C)CCNC(=S)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1
InChIInChI=1S/C19H25ClN6OS/c1-23(2)9-8-21-19(28)25-12-10-24(11-13-25)16-14-22-26(18(27)17(16)20)15-6-4-3-5-7-15/h3-7,14H,8-13H2,1-2H3,(H,21,28)
InChIKeyFULUHWPDMKPWGL-UHFFFAOYSA-N
XLogP1.44
TPSA56.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.97
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-5-[4-[4-(methylamino)butanoyl]piperazin-1-yl]-2-phenylpyridazin-3-one;hydrochloride
CID 119687509
4-chloro-5-[4-(4-methylpentanoyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 26699737
N-[2-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-yl]-2-oxoethyl]-2-phenoxyacetamide
CID 26681882
4-(5-chloro-2-methylphenyl)-N-[2-(dimethylamino)ethyl]piperazine-1-carbothioamide
CID 2472217
4-chloro-5-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-2-phenylpyridazin-3-one
CID 26690054
4-chloro-5-[4-(3-methylbenzoyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 26664762
5-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-chloro-2-phenylpyridazin-3-one
CID 9206668
4-chloro-5-[4-(2-methoxyethyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 31921656
4-chloro-2-phenyl-5-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyridazin-3-one
CID 2958911
5-[4-(4-butoxybenzoyl)piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one
CID 5295604
4-chloro-5-[4-[2-(4-ethylphenoxy)acetyl]piperazin-1-yl]-2-phenylpyridazin-3-one
CID 26682056
4-chloro-5-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 133313381

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)-N-[2-(dimethylamino)ethyl]piperazine-1-carbothioamide?
The IUPAC name of 4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)-N-[2-(dimethylamino)ethyl]piperazine-1-carbothioamide (CID 8727144) is 4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)-N-[2-(dimethylamino)ethyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)-N-[2-(dimethylamino)ethyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)-N-[2-(dimethylamino)ethyl]piperazine-1-carbothioamide is CN(C)CCNC(=S)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1.
What is the InChIKey of 4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)-N-[2-(dimethylamino)ethyl]piperazine-1-carbothioamide?
The InChIKey is FULUHWPDMKPWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN6OS/c1-23(2)9-8-21-19(28)25-12-10-24(11-13-25)16-14-22-26(18(27)17(16)20)15-6-4-3-5-7-15/h3-7,14H,8-13H2,1-2H3,(H,21,28).
What are the key properties of 4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)-N-[2-(dimethylamino)ethyl]piperazine-1-carbothioamide?
4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)-N-[2-(dimethylamino)ethyl]piperazine-1-carbothioamide has a molecular weight of 420.97 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)-N-[2-(dimethylamino)ethyl]piperazine-1-carbothioamide is sourced from PubChem (CID 8727144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).