N-[(2S)-4-ethylsulfanylbutan-2-yl]-N-methylpyridazine-4-carboxamide

C12H19N3OS — CID 97030092

IUPACN-[(2S)-4-ethylsulfanylbutan-2-yl]-N-methylpyridazine-4-carboxamide
SMILESCCSCC[C@H](C)N(C)C(=O)c1ccnnc1
InChIInChI=1S/C12H19N3OS/c1-4-17-8-6-10(2)15(3)12(16)11-5-7-13-14-9-11/h5,7,9-10H,4,6,8H2,1-3H3/t10-/m0/s1
InChIKeyJNXNHENAZXWXSI-JTQLQIEISA-N
MW253.37 g/mol
LogP2.08
Rot. Bonds6

About N-[(2S)-4-ethylsulfanylbutan-2-yl]-N-methylpyridazine-4-carboxamide

N-[(2S)-4-ethylsulfanylbutan-2-yl]-N-methylpyridazine-4-carboxamide (PubChem CID 97030092) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is N-[(2S)-4-ethylsulfanylbutan-2-yl]-N-methylpyridazine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-ethylsulfanylbutan-2-yl]-N-methylpyridazine-4-carboxamide
PubChem CID97030092
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC NameN-[(2S)-4-ethylsulfanylbutan-2-yl]-N-methylpyridazine-4-carboxamide
SMILESCCSCC[C@H](C)N(C)C(=O)c1ccnnc1
InChIInChI=1S/C12H19N3OS/c1-4-17-8-6-10(2)15(3)12(16)11-5-7-13-14-9-11/h5,7,9-10H,4,6,8H2,1-3H3/t10-/m0/s1
InChIKeyJNXNHENAZXWXSI-JTQLQIEISA-N
XLogP2.08
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-4-ethylsulfanylbutan-2-yl]-N-methylpyrazine-2-carboxamide
CID 95990446
5-[4-ethylsulfanylbutan-2-yl(methyl)carbamoyl]thiophene-2-carboxylic acid
CID 119187186
5-bromo-N-(4-ethylsulfanylbutan-2-yl)-N-methylfuran-2-carboxamide
CID 71869693
6-bromo-N-methyl-N-(4-methylsulfanylbutan-2-yl)pyridine-3-carboxamide
CID 115669895
N-(4-ethylsulfanylbutan-2-yl)-N,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
CID 71989380
2-(ethylamino)-N-methyl-N-(4-methylsulfanylbutan-2-yl)pyridine-4-carboxamide
CID 115683356
2-[propan-2-yl(pyridazine-4-carbonyl)amino]acetic acid
CID 115909768
3-[ethyl(pyridazine-4-carbonyl)amino]-2-methylpropanoic acid
CID 112555141
N-(2-bromoethyl)-N-propan-2-ylpyridazine-4-carboxamide
CID 104672528
N-(4-ethylsulfanylbutan-2-yl)-N-methyl-1-piperidin-4-yltriazole-4-carboxamide
CID 119817468
N-(2-bromo-3-methoxypropyl)-N-methylpyridazine-4-carboxamide
CID 104672547
N-[(3-hydroxycyclobutyl)methyl]-N-methylpyridazine-4-carboxamide
CID 104671170

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-ethylsulfanylbutan-2-yl]-N-methylpyridazine-4-carboxamide?
The IUPAC name of N-[(2S)-4-ethylsulfanylbutan-2-yl]-N-methylpyridazine-4-carboxamide (CID 97030092) is N-[(2S)-4-ethylsulfanylbutan-2-yl]-N-methylpyridazine-4-carboxamide.
What is the SMILES notation for N-[(2S)-4-ethylsulfanylbutan-2-yl]-N-methylpyridazine-4-carboxamide?
The canonical SMILES for N-[(2S)-4-ethylsulfanylbutan-2-yl]-N-methylpyridazine-4-carboxamide is CCSCC[C@H](C)N(C)C(=O)c1ccnnc1.
What is the InChIKey of N-[(2S)-4-ethylsulfanylbutan-2-yl]-N-methylpyridazine-4-carboxamide?
The InChIKey is JNXNHENAZXWXSI-JTQLQIEISA-N. The full InChI is InChI=1S/C12H19N3OS/c1-4-17-8-6-10(2)15(3)12(16)11-5-7-13-14-9-11/h5,7,9-10H,4,6,8H2,1-3H3/t10-/m0/s1.
What are the key properties of N-[(2S)-4-ethylsulfanylbutan-2-yl]-N-methylpyridazine-4-carboxamide?
N-[(2S)-4-ethylsulfanylbutan-2-yl]-N-methylpyridazine-4-carboxamide has a molecular weight of 253.37 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-ethylsulfanylbutan-2-yl]-N-methylpyridazine-4-carboxamide is sourced from PubChem (CID 97030092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).