1-[(4-methylcyclohexyl)methyl]-2H-tetrazole-5-thione

C9H16N4S — CID 63243822

IUPAC1-[(4-methylcyclohexyl)methyl]-2H-tetrazole-5-thione
SMILESCC1CCC(Cn2[nH]nnc2=S)CC1
InChIInChI=1S/C9H16N4S/c1-7-2-4-8(5-3-7)6-13-9(14)10-11-12-13/h7-8H,2-6H2,1H3,(H,10,12,14)
InChIKeyOEWAYYJWDZTIFG-UHFFFAOYSA-N
MW212.32 g/mol
LogP2.16
Rot. Bonds2

About 1-[(4-methylcyclohexyl)methyl]-2H-tetrazole-5-thione

1-[(4-methylcyclohexyl)methyl]-2H-tetrazole-5-thione (PubChem CID 63243822) has the molecular formula C9H16N4S and a molecular weight of 212.32 g/mol. Its IUPAC name is 1-[(4-methylcyclohexyl)methyl]-2H-tetrazole-5-thione.

Molecular Properties

Compound Name1-[(4-methylcyclohexyl)methyl]-2H-tetrazole-5-thione
PubChem CID63243822
Molecular FormulaC9H16N4S
Molecular Weight212.32 g/mol
Exact Mass212.11
IUPAC Name1-[(4-methylcyclohexyl)methyl]-2H-tetrazole-5-thione
SMILESCC1CCC(Cn2[nH]nnc2=S)CC1
InChIInChI=1S/C9H16N4S/c1-7-2-4-8(5-3-7)6-13-9(14)10-11-12-13/h7-8H,2-6H2,1H3,(H,10,12,14)
InChIKeyOEWAYYJWDZTIFG-UHFFFAOYSA-N
XLogP2.16
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-ethylhexyl)-2H-tetrazole-5-thione
CID 20780722
1-(3,4-dimethylcyclohexyl)-2H-tetrazole-5-thione
CID 21705951
1-(Cyclohexylmethyl)-5-ethyl-2,5-dihydrotetrazole
CID 163582276
1-(4-methylcyclohexyl)-2H-tetrazole-5-thione
CID 29070174
1-(2-cyclopentylethyl)-2H-tetrazole-5-thione
CID 60919956
1-(2-cyclohexylethyl)-2H-tetrazole-5-thione
CID 60920974
1-(2-ethylcyclohexyl)-2H-tetrazole-5-thione
CID 61470042
1-(4-ethylcyclohexyl)-2H-tetrazole-5-thione
CID 61470084
1-(6-methylheptan-2-yl)-2H-tetrazole-5-thione
CID 61472390
1-(4-propylcyclohexyl)-2H-tetrazole-5-thione
CID 61512099
1-[(2-methylcyclohexyl)methyl]-2H-tetrazole-5-thione
CID 61610768
1-[(4-ethylcyclohexyl)methyl]-2H-tetrazole-5-thione
CID 61862295

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylcyclohexyl)methyl]-2H-tetrazole-5-thione?
The IUPAC name of 1-[(4-methylcyclohexyl)methyl]-2H-tetrazole-5-thione (CID 63243822) is 1-[(4-methylcyclohexyl)methyl]-2H-tetrazole-5-thione.
What is the SMILES notation for 1-[(4-methylcyclohexyl)methyl]-2H-tetrazole-5-thione?
The canonical SMILES for 1-[(4-methylcyclohexyl)methyl]-2H-tetrazole-5-thione is CC1CCC(Cn2[nH]nnc2=S)CC1.
What is the InChIKey of 1-[(4-methylcyclohexyl)methyl]-2H-tetrazole-5-thione?
The InChIKey is OEWAYYJWDZTIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4S/c1-7-2-4-8(5-3-7)6-13-9(14)10-11-12-13/h7-8H,2-6H2,1H3,(H,10,12,14).
What are the key properties of 1-[(4-methylcyclohexyl)methyl]-2H-tetrazole-5-thione?
1-[(4-methylcyclohexyl)methyl]-2H-tetrazole-5-thione has a molecular weight of 212.32 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylcyclohexyl)methyl]-2H-tetrazole-5-thione is sourced from PubChem (CID 63243822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).