(3aS)-2,3a,4,5,6,7-hexahydroindazole-3-thione

C7H10N2S — CID 98157930

IUPAC(3aS)-2,3a,4,5,6,7-hexahydroindazole-3-thione
SMILESS=C1NN=C2CCCC[C@H]12
InChIInChI=1S/C7H10N2S/c10-7-5-3-1-2-4-6(5)8-9-7/h5H,1-4H2,(H,9,10)/t5-/m0/s1
InChIKeyOJOLMCYIXJLEEM-YFKPBYRVSA-N
MW154.24 g/mol
LogP1.46
Rot. Bonds

About (3aS)-2,3a,4,5,6,7-hexahydroindazole-3-thione

(3aS)-2,3a,4,5,6,7-hexahydroindazole-3-thione (PubChem CID 98157930) has the molecular formula C7H10N2S and a molecular weight of 154.24 g/mol. Its IUPAC name is (3aS)-2,3a,4,5,6,7-hexahydroindazole-3-thione.

Molecular Properties

Compound Name(3aS)-2,3a,4,5,6,7-hexahydroindazole-3-thione
PubChem CID98157930
Molecular FormulaC7H10N2S
Molecular Weight154.24 g/mol
Exact Mass154.06
IUPAC Name(3aS)-2,3a,4,5,6,7-hexahydroindazole-3-thione
SMILESS=C1NN=C2CCCC[C@H]12
InChIInChI=1S/C7H10N2S/c10-7-5-3-1-2-4-6(5)8-9-7/h5H,1-4H2,(H,9,10)/t5-/m0/s1
InChIKeyOJOLMCYIXJLEEM-YFKPBYRVSA-N
XLogP1.46
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.24
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3a,4,5,6,7-hexahydroindazole-3-thione
CID 20788120
2,3a,4,5,6,7,8,9,10,11-decahydrocyclodeca[c]pyrazol-3-one
CID 12586569
2-sulfanylidene-5,6,7,8-tetrahydro-4aH-quinazolin-4-one
CID 170921052
3-methyl-4,5,6,7-tetrahydro-3aH-indole
CID 160986943
4,5,6,7-tetrahydro-3aH-2,1-benzoxazol-3-one
CID 12665307
2-cycloheptyl-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478648
12-methyl-13,14-diazabicyclo[9.4.0]pentadeca-1(15),12-diene
CID 167070735
4,6,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalene
CID 173020561
1-[4-(1-hydroxyethyl)-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-1-yl]ethanol
CID 139404880
2-tert-butyl-4,5,6,7-tetrahydro-3aH-indazol-3-one
CID 61382764
7,8,9,10-tetrahydro-6aH-benzo[b][1,4]benzodiazepin-6-amine
CID 12823462
8,9,10,10a-tetrahydro-7H-benzo[c][1,2]benzoxazine
CID 14668688

Frequently Asked Questions

What is the IUPAC name of (3aS)-2,3a,4,5,6,7-hexahydroindazole-3-thione?
The IUPAC name of (3aS)-2,3a,4,5,6,7-hexahydroindazole-3-thione (CID 98157930) is (3aS)-2,3a,4,5,6,7-hexahydroindazole-3-thione.
What is the SMILES notation for (3aS)-2,3a,4,5,6,7-hexahydroindazole-3-thione?
The canonical SMILES for (3aS)-2,3a,4,5,6,7-hexahydroindazole-3-thione is S=C1NN=C2CCCC[C@H]12.
What is the InChIKey of (3aS)-2,3a,4,5,6,7-hexahydroindazole-3-thione?
The InChIKey is OJOLMCYIXJLEEM-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H10N2S/c10-7-5-3-1-2-4-6(5)8-9-7/h5H,1-4H2,(H,9,10)/t5-/m0/s1.
What are the key properties of (3aS)-2,3a,4,5,6,7-hexahydroindazole-3-thione?
(3aS)-2,3a,4,5,6,7-hexahydroindazole-3-thione has a molecular weight of 154.24 g/mol, XLogP of 1.46, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-2,3a,4,5,6,7-hexahydroindazole-3-thione is sourced from PubChem (CID 98157930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).