1-[6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazin-3-yl]-3-propan-2-ylurea

C13H21N5O3S — CID 113043036

IUPAC1-[6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazin-3-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1ccc(N(C)C2CCS(=O)(=O)C2)nn1
InChIInChI=1S/C13H21N5O3S/c1-9(2)14-13(19)15-11-4-5-12(17-16-11)18(3)10-6-7-22(20,21)8-10/h4-5,9-10H,6-8H2,1-3H3,(H2,14,15,16,19)
InChIKeyWUBOPZIGLYYKCY-UHFFFAOYSA-N
MW327.41 g/mol
LogP0.63
Rot. Bonds4

About 1-[6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazin-3-yl]-3-propan-2-ylurea

1-[6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazin-3-yl]-3-propan-2-ylurea (PubChem CID 113043036) has the molecular formula C13H21N5O3S and a molecular weight of 327.41 g/mol. Its IUPAC name is 1-[6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazin-3-yl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazin-3-yl]-3-propan-2-ylurea
PubChem CID113043036
Molecular FormulaC13H21N5O3S
Molecular Weight327.41 g/mol
Exact Mass327.14
IUPAC Name1-[6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazin-3-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1ccc(N(C)C2CCS(=O)(=O)C2)nn1
InChIInChI=1S/C13H21N5O3S/c1-9(2)14-13(19)15-11-4-5-12(17-16-11)18(3)10-6-7-22(20,21)8-10/h4-5,9-10H,6-8H2,1-3H3,(H2,14,15,16,19)
InChIKeyWUBOPZIGLYYKCY-UHFFFAOYSA-N
XLogP0.63
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazin-3-yl]-3-propan-2-ylurea with MolForge

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Related Compounds

N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazin-3-yl]-2-methoxybenzamide
CID 113043003
N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazin-3-yl]pyridine-3-carboxamide
CID 113043019
N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazin-3-yl]-3,4-difluorobenzamide
CID 113043023
N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazin-3-yl]methanesulfonamide
CID 113043038
N-butan-2-yl-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxamide
CID 109111581
6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxylic acid
CID 54919450
N-tert-butyl-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxamide
CID 109122927
6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-methylpropyl)pyridazine-3-carboxamide
CID 109111199
5-[(1,1-dioxothiolan-3-yl)-methylamino]-N-propan-2-ylpyrazine-2-carboxamide
CID 109271203
N-(4-chlorophenyl)-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxamide
CID 109122960
6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(4-methylphenyl)pyridazine-3-carboxamide
CID 109122939
N-(1,1-dioxothiolan-3-yl)-N-methyl-6-[(2-methylpropylamino)methyl]pyridazin-3-amine
CID 62282275

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazin-3-yl]-3-propan-2-ylurea?
The IUPAC name of 1-[6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazin-3-yl]-3-propan-2-ylurea (CID 113043036) is 1-[6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazin-3-yl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazin-3-yl]-3-propan-2-ylurea?
The canonical SMILES for 1-[6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazin-3-yl]-3-propan-2-ylurea is CC(C)NC(=O)Nc1ccc(N(C)C2CCS(=O)(=O)C2)nn1.
What is the InChIKey of 1-[6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazin-3-yl]-3-propan-2-ylurea?
The InChIKey is WUBOPZIGLYYKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3S/c1-9(2)14-13(19)15-11-4-5-12(17-16-11)18(3)10-6-7-22(20,21)8-10/h4-5,9-10H,6-8H2,1-3H3,(H2,14,15,16,19).
What are the key properties of 1-[6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazin-3-yl]-3-propan-2-ylurea?
1-[6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazin-3-yl]-3-propan-2-ylurea has a molecular weight of 327.41 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazin-3-yl]-3-propan-2-ylurea is sourced from PubChem (CID 113043036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).