1-[2-[(6-chloropyridazin-3-yl)-methylamino]ethylsulfanyl]-3-methylurea

C9H14ClN5OS — CID 88761186

IUPAC1-[2-[(6-chloropyridazin-3-yl)-methylamino]ethylsulfanyl]-3-methylurea
SMILESCNC(=O)NSCCN(C)c1ccc(Cl)nn1
InChIInChI=1S/C9H14ClN5OS/c1-11-9(16)14-17-6-5-15(2)8-4-3-7(10)12-13-8/h3-4H,5-6H2,1-2H3,(H2,11,14,16)
InChIKeyYJGCKTCQAFTSSA-UHFFFAOYSA-N
MW275.77 g/mol
LogP1.14
Rot. Bonds5

About 1-[2-[(6-chloropyridazin-3-yl)-methylamino]ethylsulfanyl]-3-methylurea

1-[2-[(6-chloropyridazin-3-yl)-methylamino]ethylsulfanyl]-3-methylurea (PubChem CID 88761186) has the molecular formula C9H14ClN5OS and a molecular weight of 275.77 g/mol. Its IUPAC name is 1-[2-[(6-chloropyridazin-3-yl)-methylamino]ethylsulfanyl]-3-methylurea.

Molecular Properties

Compound Name1-[2-[(6-chloropyridazin-3-yl)-methylamino]ethylsulfanyl]-3-methylurea
PubChem CID88761186
Molecular FormulaC9H14ClN5OS
Molecular Weight275.77 g/mol
Exact Mass275.06
IUPAC Name1-[2-[(6-chloropyridazin-3-yl)-methylamino]ethylsulfanyl]-3-methylurea
SMILESCNC(=O)NSCCN(C)c1ccc(Cl)nn1
InChIInChI=1S/C9H14ClN5OS/c1-11-9(16)14-17-6-5-15(2)8-4-3-7(10)12-13-8/h3-4H,5-6H2,1-2H3,(H2,11,14,16)
InChIKeyYJGCKTCQAFTSSA-UHFFFAOYSA-N
XLogP1.14
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.77
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-(6-chloropyridazin-3-yl)-N,N,N'-trimethylethane-1,2-diamine
CID 63701006
1-methyl-3-[2-[methyl(1,3-thiazol-5-yl)amino]ethylsulfanyl]urea
CID 88760684
1-methyl-3-[2-[methyl-(5-methyl-1H-imidazol-4-yl)amino]ethylsulfanyl]urea
CID 20557686
N'-(6-chloropyridazin-3-yl)-N,N,N'-trimethylpropane-1,3-diamine
CID 63698928
1-[2-[(4-bromo-1,2-thiazol-3-yl)-methylamino]ethylsulfanyl]-3-methylurea
CID 88761754
N'-(6-chloropyridazin-3-yl)-N'-methylpropane-1,3-diamine
CID 115319396
1-[(6-chloropyridazin-3-yl)-methylamino]-2-methylpropan-2-ol
CID 79390151
1-(6-chloropyridazin-3-yl)-1-[2-(dimethylamino)ethyl]-3,3-dimethylurea
CID 23349928
2-[(6-chloropyridazin-3-yl)-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107424760
[2-oxo-2-(1-phenylethylamino)ethyl] 2-[(6-chloropyridazin-3-yl)-methylamino]acetate
CID 55649058
3-[(6-chloro-2-phenylpyrimidin-4-yl)-methylamino]-N-methylpropanamide
CID 106917420
N-methyl-6-[methyl(2-pyrazol-1-ylethyl)amino]pyridazine-3-carboxamide
CID 133339281

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(6-chloropyridazin-3-yl)-methylamino]ethylsulfanyl]-3-methylurea?
The IUPAC name of 1-[2-[(6-chloropyridazin-3-yl)-methylamino]ethylsulfanyl]-3-methylurea (CID 88761186) is 1-[2-[(6-chloropyridazin-3-yl)-methylamino]ethylsulfanyl]-3-methylurea.
What is the SMILES notation for 1-[2-[(6-chloropyridazin-3-yl)-methylamino]ethylsulfanyl]-3-methylurea?
The canonical SMILES for 1-[2-[(6-chloropyridazin-3-yl)-methylamino]ethylsulfanyl]-3-methylurea is CNC(=O)NSCCN(C)c1ccc(Cl)nn1.
What is the InChIKey of 1-[2-[(6-chloropyridazin-3-yl)-methylamino]ethylsulfanyl]-3-methylurea?
The InChIKey is YJGCKTCQAFTSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN5OS/c1-11-9(16)14-17-6-5-15(2)8-4-3-7(10)12-13-8/h3-4H,5-6H2,1-2H3,(H2,11,14,16).
What are the key properties of 1-[2-[(6-chloropyridazin-3-yl)-methylamino]ethylsulfanyl]-3-methylurea?
1-[2-[(6-chloropyridazin-3-yl)-methylamino]ethylsulfanyl]-3-methylurea has a molecular weight of 275.77 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(6-chloropyridazin-3-yl)-methylamino]ethylsulfanyl]-3-methylurea is sourced from PubChem (CID 88761186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).