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

C9H16N6OS — CID 88760694

IUPAC1-[2-[(6-aminopyridazin-3-yl)-methylamino]ethylsulfanyl]-3-methylurea
SMILESCNC(=O)NSCCN(C)c1ccc(N)nn1
InChIInChI=1S/C9H16N6OS/c1-11-9(16)14-17-6-5-15(2)8-4-3-7(10)12-13-8/h3-4H,5-6H2,1-2H3,(H2,10,12)(H2,11,14,16)
InChIKeyRPQXPOBDUUNSQA-UHFFFAOYSA-N
MW256.33 g/mol
LogP0.07
Rot. Bonds5

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

1-[2-[(6-aminopyridazin-3-yl)-methylamino]ethylsulfanyl]-3-methylurea (PubChem CID 88760694) has the molecular formula C9H16N6OS and a molecular weight of 256.33 g/mol. Its IUPAC name is 1-[2-[(6-aminopyridazin-3-yl)-methylamino]ethylsulfanyl]-3-methylurea.

Molecular Properties

Compound Name1-[2-[(6-aminopyridazin-3-yl)-methylamino]ethylsulfanyl]-3-methylurea
PubChem CID88760694
Molecular FormulaC9H16N6OS
Molecular Weight256.33 g/mol
Exact Mass256.11
IUPAC Name1-[2-[(6-aminopyridazin-3-yl)-methylamino]ethylsulfanyl]-3-methylurea
SMILESCNC(=O)NSCCN(C)c1ccc(N)nn1
InChIInChI=1S/C9H16N6OS/c1-11-9(16)14-17-6-5-15(2)8-4-3-7(10)12-13-8/h3-4H,5-6H2,1-2H3,(H2,10,12)(H2,11,14,16)
InChIKeyRPQXPOBDUUNSQA-UHFFFAOYSA-N
XLogP0.07
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(6-aminopyridazin-3-yl)-methylamino]ethylsulfanyl]-3-methylurea?
The IUPAC name of 1-[2-[(6-aminopyridazin-3-yl)-methylamino]ethylsulfanyl]-3-methylurea (CID 88760694) is 1-[2-[(6-aminopyridazin-3-yl)-methylamino]ethylsulfanyl]-3-methylurea.
What is the SMILES notation for 1-[2-[(6-aminopyridazin-3-yl)-methylamino]ethylsulfanyl]-3-methylurea?
The canonical SMILES for 1-[2-[(6-aminopyridazin-3-yl)-methylamino]ethylsulfanyl]-3-methylurea is CNC(=O)NSCCN(C)c1ccc(N)nn1.
What is the InChIKey of 1-[2-[(6-aminopyridazin-3-yl)-methylamino]ethylsulfanyl]-3-methylurea?
The InChIKey is RPQXPOBDUUNSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N6OS/c1-11-9(16)14-17-6-5-15(2)8-4-3-7(10)12-13-8/h3-4H,5-6H2,1-2H3,(H2,10,12)(H2,11,14,16).
What are the key properties of 1-[2-[(6-aminopyridazin-3-yl)-methylamino]ethylsulfanyl]-3-methylurea?
1-[2-[(6-aminopyridazin-3-yl)-methylamino]ethylsulfanyl]-3-methylurea has a molecular weight of 256.33 g/mol, XLogP of 0.07, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(6-aminopyridazin-3-yl)-methylamino]ethylsulfanyl]-3-methylurea is sourced from PubChem (CID 88760694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).