N-[(4R)-1-(2-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]thiohydroxylamine;2-methylpropane

C18H27N3S — CID 145306123

IUPACN-[(4R)-1-(2-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]thiohydroxylamine;2-methylpropane
SMILESCC(C)C.Cc1ccccc1-n1ncc2c1CCC[C@H]2NS
InChIInChI=1S/C14H17N3S.C4H10/c1-10-5-2-3-7-13(10)17-14-8-4-6-12(16-18)11(14)9-15-17;1-4(2)3/h2-3,5,7,9,12,16,18H,4,6,8H2,1H3;4H,1-3H3/t12-;/m1./s1
InChIKeyZIOQXDORCBNFCU-UTONKHPSSA-N
MW317.50 g/mol
LogP4.65
Rot. Bonds2

About N-[(4R)-1-(2-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]thiohydroxylamine;2-methylpropane

N-[(4R)-1-(2-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]thiohydroxylamine;2-methylpropane (PubChem CID 145306123) has the molecular formula C18H27N3S and a molecular weight of 317.50 g/mol. Its IUPAC name is N-[(4R)-1-(2-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]thiohydroxylamine;2-methylpropane.

Molecular Properties

Compound NameN-[(4R)-1-(2-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]thiohydroxylamine;2-methylpropane
PubChem CID145306123
Molecular FormulaC18H27N3S
Molecular Weight317.50 g/mol
Exact Mass317.19
IUPAC NameN-[(4R)-1-(2-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]thiohydroxylamine;2-methylpropane
SMILESCC(C)C.Cc1ccccc1-n1ncc2c1CCC[C@H]2NS
InChIInChI=1S/C14H17N3S.C4H10/c1-10-5-2-3-7-13(10)17-14-8-4-6-12(16-18)11(14)9-15-17;1-4(2)3/h2-3,5,7,9,12,16,18H,4,6,8H2,1H3;4H,1-3H3/t12-;/m1./s1
InChIKeyZIOQXDORCBNFCU-UTONKHPSSA-N
XLogP4.65
TPSA29.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.50
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-cyclobutyl-1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-amine
CID 45202811
3-methyl-N-[(4R)-1-(2-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-benzofuran-2-carboxamide
CID 129104723
N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]pyrrolidine-1-sulfonamide
CID 72863166
2-amino-N-[(4R)-1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylpropanamide
CID 97135012
1-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-propylurea
CID 72867683
(R)-N-[(4R)-1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylpropane-2-sulfinamide
CID 129104774
N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3,5-dimethylfuran-2-carboxamide
CID 24791124
N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 24817171
4-[[[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino]methyl]-2,6-dimethoxyphenol
CID 45180985
N-methyl-1-(2-nitrophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-4-amine
CID 107384304
N-[(4R)-1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-5-methylpyridine-2-carboxamide
CID 129104732
N-[(4R)-6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-2,2-dimethylpropanamide
CID 26327369

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-1-(2-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]thiohydroxylamine;2-methylpropane?
The IUPAC name of N-[(4R)-1-(2-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]thiohydroxylamine;2-methylpropane (CID 145306123) is N-[(4R)-1-(2-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]thiohydroxylamine;2-methylpropane.
What is the SMILES notation for N-[(4R)-1-(2-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]thiohydroxylamine;2-methylpropane?
The canonical SMILES for N-[(4R)-1-(2-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]thiohydroxylamine;2-methylpropane is CC(C)C.Cc1ccccc1-n1ncc2c1CCC[C@H]2NS.
What is the InChIKey of N-[(4R)-1-(2-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]thiohydroxylamine;2-methylpropane?
The InChIKey is ZIOQXDORCBNFCU-UTONKHPSSA-N. The full InChI is InChI=1S/C14H17N3S.C4H10/c1-10-5-2-3-7-13(10)17-14-8-4-6-12(16-18)11(14)9-15-17;1-4(2)3/h2-3,5,7,9,12,16,18H,4,6,8H2,1H3;4H,1-3H3/t12-;/m1./s1.
What are the key properties of N-[(4R)-1-(2-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]thiohydroxylamine;2-methylpropane?
N-[(4R)-1-(2-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]thiohydroxylamine;2-methylpropane has a molecular weight of 317.50 g/mol, XLogP of 4.65, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-1-(2-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]thiohydroxylamine;2-methylpropane is sourced from PubChem (CID 145306123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).