3-[1-(3-chlorophenyl)ethylamino]pyridazine-4-carbothioamide

C13H13ClN4S — CID 80511406

IUPAC3-[1-(3-chlorophenyl)ethylamino]pyridazine-4-carbothioamide
SMILESCC(Nc1nnccc1C(N)=S)c1cccc(Cl)c1
InChIInChI=1S/C13H13ClN4S/c1-8(9-3-2-4-10(14)7-9)17-13-11(12(15)19)5-6-16-18-13/h2-8H,1H3,(H2,15,19)(H,17,18)
InChIKeyYYLJBSAGWDVPKE-UHFFFAOYSA-N
MW292.80 g/mol
LogP2.94
Rot. Bonds4

About 3-[1-(3-chlorophenyl)ethylamino]pyridazine-4-carbothioamide

3-[1-(3-chlorophenyl)ethylamino]pyridazine-4-carbothioamide (PubChem CID 80511406) has the molecular formula C13H13ClN4S and a molecular weight of 292.80 g/mol. Its IUPAC name is 3-[1-(3-chlorophenyl)ethylamino]pyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-[1-(3-chlorophenyl)ethylamino]pyridazine-4-carbothioamide
PubChem CID80511406
Molecular FormulaC13H13ClN4S
Molecular Weight292.80 g/mol
Exact Mass292.05
IUPAC Name3-[1-(3-chlorophenyl)ethylamino]pyridazine-4-carbothioamide
SMILESCC(Nc1nnccc1C(N)=S)c1cccc(Cl)c1
InChIInChI=1S/C13H13ClN4S/c1-8(9-3-2-4-10(14)7-9)17-13-11(12(15)19)5-6-16-18-13/h2-8H,1H3,(H2,15,19)(H,17,18)
InChIKeyYYLJBSAGWDVPKE-UHFFFAOYSA-N
XLogP2.94
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.80
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-[1-(3-chlorophenyl)ethylamino]benzenecarbothioamide
CID 63519256
3-[1-(3-fluorophenyl)ethylamino]pyridazine-4-carboxylic acid
CID 80517463
2-[1-(3-chlorophenyl)ethylamino]pyridine-3-carboxylic acid
CID 60655016
3-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]pyridazine-4-carbothioamide
CID 113387313
2-[(4-carbamothioylpyridazin-3-yl)amino]-N-methylpropanamide
CID 80512272
5-chloro-2-(1-pyridin-3-ylethylamino)benzenecarbothioamide
CID 55080089
6-chloro-2-[1-(3-chlorophenyl)ethylamino]pyridine-3-carboxylic acid
CID 63537177
5-chloro-2-(1-pyridin-4-ylethylamino)benzenecarbothioamide
CID 62494698
1-(3-chlorophenyl)-N-[1-(3-chlorophenyl)ethyl]ethanamine
CID 43099530
4-N-[1-(3-chlorophenyl)ethyl]-5-methylpyrimidine-2,4-diamine
CID 80801638
2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]pyridine-3-carbonitrile
CID 93417245
3,5-dichloro-N-[1-(3-chlorophenyl)ethyl]aniline
CID 43106074

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-chlorophenyl)ethylamino]pyridazine-4-carbothioamide?
The IUPAC name of 3-[1-(3-chlorophenyl)ethylamino]pyridazine-4-carbothioamide (CID 80511406) is 3-[1-(3-chlorophenyl)ethylamino]pyridazine-4-carbothioamide.
What is the SMILES notation for 3-[1-(3-chlorophenyl)ethylamino]pyridazine-4-carbothioamide?
The canonical SMILES for 3-[1-(3-chlorophenyl)ethylamino]pyridazine-4-carbothioamide is CC(Nc1nnccc1C(N)=S)c1cccc(Cl)c1.
What is the InChIKey of 3-[1-(3-chlorophenyl)ethylamino]pyridazine-4-carbothioamide?
The InChIKey is YYLJBSAGWDVPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4S/c1-8(9-3-2-4-10(14)7-9)17-13-11(12(15)19)5-6-16-18-13/h2-8H,1H3,(H2,15,19)(H,17,18).
What are the key properties of 3-[1-(3-chlorophenyl)ethylamino]pyridazine-4-carbothioamide?
3-[1-(3-chlorophenyl)ethylamino]pyridazine-4-carbothioamide has a molecular weight of 292.80 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-chlorophenyl)ethylamino]pyridazine-4-carbothioamide is sourced from PubChem (CID 80511406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).