1-methyl-3-[3-(3-methyl-6-oxopyridazin-1-yl)propyl]thiourea

C10H16N4OS — CID 13103491

IUPAC1-methyl-3-[3-(3-methyl-6-oxopyridazin-1-yl)propyl]thiourea
SMILESCNC(=S)NCCCn1nc(C)ccc1=O
InChIInChI=1S/C10H16N4OS/c1-8-4-5-9(15)14(13-8)7-3-6-12-10(16)11-2/h4-5H,3,6-7H2,1-2H3,(H2,11,12,16)
InChIKeyPIBJUUVNOGKSLC-UHFFFAOYSA-N
MW240.33 g/mol
LogP0.04
Rot. Bonds4

About 1-methyl-3-[3-(3-methyl-6-oxopyridazin-1-yl)propyl]thiourea

1-methyl-3-[3-(3-methyl-6-oxopyridazin-1-yl)propyl]thiourea (PubChem CID 13103491) has the molecular formula C10H16N4OS and a molecular weight of 240.33 g/mol. Its IUPAC name is 1-methyl-3-[3-(3-methyl-6-oxopyridazin-1-yl)propyl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[3-(3-methyl-6-oxopyridazin-1-yl)propyl]thiourea
PubChem CID13103491
Molecular FormulaC10H16N4OS
Molecular Weight240.33 g/mol
Exact Mass240.10
IUPAC Name1-methyl-3-[3-(3-methyl-6-oxopyridazin-1-yl)propyl]thiourea
SMILESCNC(=S)NCCCn1nc(C)ccc1=O
InChIInChI=1S/C10H16N4OS/c1-8-4-5-9(15)14(13-8)7-3-6-12-10(16)11-2/h4-5H,3,6-7H2,1-2H3,(H2,11,12,16)
InChIKeyPIBJUUVNOGKSLC-UHFFFAOYSA-N
XLogP0.04
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[3-(3-methyl-6-oxopyridazin-1-yl)propyl]thiourea?
The IUPAC name of 1-methyl-3-[3-(3-methyl-6-oxopyridazin-1-yl)propyl]thiourea (CID 13103491) is 1-methyl-3-[3-(3-methyl-6-oxopyridazin-1-yl)propyl]thiourea.
What is the SMILES notation for 1-methyl-3-[3-(3-methyl-6-oxopyridazin-1-yl)propyl]thiourea?
The canonical SMILES for 1-methyl-3-[3-(3-methyl-6-oxopyridazin-1-yl)propyl]thiourea is CNC(=S)NCCCn1nc(C)ccc1=O.
What is the InChIKey of 1-methyl-3-[3-(3-methyl-6-oxopyridazin-1-yl)propyl]thiourea?
The InChIKey is PIBJUUVNOGKSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4OS/c1-8-4-5-9(15)14(13-8)7-3-6-12-10(16)11-2/h4-5H,3,6-7H2,1-2H3,(H2,11,12,16).
What are the key properties of 1-methyl-3-[3-(3-methyl-6-oxopyridazin-1-yl)propyl]thiourea?
1-methyl-3-[3-(3-methyl-6-oxopyridazin-1-yl)propyl]thiourea has a molecular weight of 240.33 g/mol, XLogP of 0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-(3-methyl-6-oxopyridazin-1-yl)propyl]thiourea is sourced from PubChem (CID 13103491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).