N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-3,6-dimethylpyridazine-4-carboxamide

C12H18N4OS — CID 104670487

IUPACN-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-3,6-dimethylpyridazine-4-carboxamide
SMILESCc1cc(C(=O)NC(C(N)=S)C(C)C)c(C)nn1
InChIInChI=1S/C12H18N4OS/c1-6(2)10(11(13)18)14-12(17)9-5-7(3)15-16-8(9)4/h5-6,10H,1-4H3,(H2,13,18)(H,14,17)
InChIKeyODPQSTPGDRVGID-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.13
Rot. Bonds4

About N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-3,6-dimethylpyridazine-4-carboxamide

N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-3,6-dimethylpyridazine-4-carboxamide (PubChem CID 104670487) has the molecular formula C12H18N4OS and a molecular weight of 266.37 g/mol. Its IUPAC name is N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-3,6-dimethylpyridazine-4-carboxamide.

Molecular Properties

Compound NameN-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-3,6-dimethylpyridazine-4-carboxamide
PubChem CID104670487
Molecular FormulaC12H18N4OS
Molecular Weight266.37 g/mol
Exact Mass266.12
IUPAC NameN-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-3,6-dimethylpyridazine-4-carboxamide
SMILESCc1cc(C(=O)NC(C(N)=S)C(C)C)c(C)nn1
InChIInChI=1S/C12H18N4OS/c1-6(2)10(11(13)18)14-12(17)9-5-7(3)15-16-8(9)4/h5-6,10H,1-4H3,(H2,13,18)(H,14,17)
InChIKeyODPQSTPGDRVGID-UHFFFAOYSA-N
XLogP1.13
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.13
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

methyl 2-[(3,6-dimethylpyridazine-4-carbonyl)amino]propanoate
CID 104671773
3,6-dimethyl-N-(3-oxobutan-2-yl)pyridazine-4-carboxamide
CID 104670537
N-(4-aminobutan-2-yl)-3,6-dimethylpyridazine-4-carboxamide
CID 104668957
N-[(2R)-1-hydroxypropan-2-yl]-3,6-dimethylpyridazine-4-carboxamide
CID 104671187
N-(4-aminopentan-2-yl)-3,6-dimethylpyridazine-4-carboxamide
CID 113439579
N-(1-bromo-4-methylpentan-3-yl)-3,6-dimethylpyridazine-4-carboxamide
CID 106355201
tert-butyl (2S)-2-[(3,6-dimethylpyridazine-4-carbonyl)amino]propanoate
CID 103881073
N-(5-hydroxypentan-2-yl)-3,6-dimethylpyridazine-4-carboxamide
CID 112548731
N-(1-aminobutan-2-yl)-3,6-dimethylpyridazine-4-carboxamide
CID 104671527
2-[[(3,6-dimethylpyridazine-4-carbonyl)amino]methyl]-3-methylbutanoic acid
CID 113439190
N-(1-hydroxybutan-2-yl)-3,6-dimethylpyridazine-4-carboxamide
CID 115875451
N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-4-methylthiadiazole-5-carboxamide
CID 65198611

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-3,6-dimethylpyridazine-4-carboxamide?
The IUPAC name of N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-3,6-dimethylpyridazine-4-carboxamide (CID 104670487) is N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-3,6-dimethylpyridazine-4-carboxamide.
What is the SMILES notation for N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-3,6-dimethylpyridazine-4-carboxamide?
The canonical SMILES for N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-3,6-dimethylpyridazine-4-carboxamide is Cc1cc(C(=O)NC(C(N)=S)C(C)C)c(C)nn1.
What is the InChIKey of N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-3,6-dimethylpyridazine-4-carboxamide?
The InChIKey is ODPQSTPGDRVGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4OS/c1-6(2)10(11(13)18)14-12(17)9-5-7(3)15-16-8(9)4/h5-6,10H,1-4H3,(H2,13,18)(H,14,17).
What are the key properties of N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-3,6-dimethylpyridazine-4-carboxamide?
N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-3,6-dimethylpyridazine-4-carboxamide has a molecular weight of 266.37 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-3,6-dimethylpyridazine-4-carboxamide is sourced from PubChem (CID 104670487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).