2-[(4-methylsulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyridazin-1-yl)amino]ethanol

C12H19N3OS — CID 102585665

IUPAC2-[(4-methylsulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyridazin-1-yl)amino]ethanol
SMILESCSc1nnc(NCCO)c2c1CCCCC2
InChIInChI=1S/C12H19N3OS/c1-17-12-10-6-4-2-3-5-9(10)11(14-15-12)13-7-8-16/h16H,2-8H2,1H3,(H,13,14)
InChIKeyZUXBXMNBZWUECR-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.87
Rot. Bonds4

About 2-[(4-methylsulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyridazin-1-yl)amino]ethanol

2-[(4-methylsulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyridazin-1-yl)amino]ethanol (PubChem CID 102585665) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 2-[(4-methylsulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyridazin-1-yl)amino]ethanol.

Molecular Properties

Compound Name2-[(4-methylsulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyridazin-1-yl)amino]ethanol
PubChem CID102585665
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name2-[(4-methylsulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyridazin-1-yl)amino]ethanol
SMILESCSc1nnc(NCCO)c2c1CCCCC2
InChIInChI=1S/C12H19N3OS/c1-17-12-10-6-4-2-3-5-9(10)11(14-15-12)13-7-8-16/h16H,2-8H2,1H3,(H,13,14)
InChIKeyZUXBXMNBZWUECR-UHFFFAOYSA-N
XLogP1.87
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(4-methylsulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyridazin-1-yl)amino]ethanol with MolForge

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Related Compounds

2-[[4,5-diamino-6-(2-hydroxyethylamino)pyridazin-3-yl]amino]ethanol
CID 134868467
2-[[5-(2-hydroxyethylamino)-2,3-dimethylpyrazino[2,3-d]pyridazin-8-yl]amino]ethanol
CID 134914576
3-(2-hydroxyethylamino)-1-propan-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 3797618
2-[(2-methyl-5,6,7,8-tetrahydroquinolin-4-yl)amino]ethanol
CID 12798330
N-propyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-amine
CID 165444093
1-(1-methylsulfanyl-5,6,7,8-tetrahydroisoquinolin-3-yl)butan-1-one
CID 11770813
3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)propan-1-ol
CID 62833155
2-[(14-methylsulfanyl-7-phenyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)amino]ethanol
CID 2001444
2-(5,6,7,8-tetrahydronaphthalen-1-ylamino)ethanol
CID 28573020
3-[(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)methyl]hexan-1-ol
CID 103827619
N-(2-methoxyethyl)-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazol-3-amine
CID 63049737
4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)butan-1-ol
CID 106842608

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylsulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyridazin-1-yl)amino]ethanol?
The IUPAC name of 2-[(4-methylsulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyridazin-1-yl)amino]ethanol (CID 102585665) is 2-[(4-methylsulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyridazin-1-yl)amino]ethanol.
What is the SMILES notation for 2-[(4-methylsulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyridazin-1-yl)amino]ethanol?
The canonical SMILES for 2-[(4-methylsulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyridazin-1-yl)amino]ethanol is CSc1nnc(NCCO)c2c1CCCCC2.
What is the InChIKey of 2-[(4-methylsulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyridazin-1-yl)amino]ethanol?
The InChIKey is ZUXBXMNBZWUECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-17-12-10-6-4-2-3-5-9(10)11(14-15-12)13-7-8-16/h16H,2-8H2,1H3,(H,13,14).
What are the key properties of 2-[(4-methylsulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyridazin-1-yl)amino]ethanol?
2-[(4-methylsulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyridazin-1-yl)amino]ethanol has a molecular weight of 253.37 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylsulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyridazin-1-yl)amino]ethanol is sourced from PubChem (CID 102585665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).