1-(2,2-dimethylpropyl)-4-[4-phenoxy-2,6-di(propan-2-yl)phenyl]tetrazole-5-thione

C24H32N4OS — CID 19884276

IUPAC1-(2,2-dimethylpropyl)-4-[4-phenoxy-2,6-di(propan-2-yl)phenyl]tetrazole-5-thione
SMILESCC(C)c1cc(Oc2ccccc2)cc(C(C)C)c1-n1nnn(CC(C)(C)C)c1=S
InChIInChI=1S/C24H32N4OS/c1-16(2)20-13-19(29-18-11-9-8-10-12-18)14-21(17(3)4)22(20)28-23(30)27(25-26-28)15-24(5,6)7/h8-14,16-17H,15H2,1-7H3
InChIKeyNNSBMMXJLYWCMW-UHFFFAOYSA-N
MW424.61 g/mol
LogP6.88
Rot. Bonds6

About 1-(2,2-dimethylpropyl)-4-[4-phenoxy-2,6-di(propan-2-yl)phenyl]tetrazole-5-thione

1-(2,2-dimethylpropyl)-4-[4-phenoxy-2,6-di(propan-2-yl)phenyl]tetrazole-5-thione (PubChem CID 19884276) has the molecular formula C24H32N4OS and a molecular weight of 424.61 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-4-[4-phenoxy-2,6-di(propan-2-yl)phenyl]tetrazole-5-thione.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-4-[4-phenoxy-2,6-di(propan-2-yl)phenyl]tetrazole-5-thione
PubChem CID19884276
Molecular FormulaC24H32N4OS
Molecular Weight424.61 g/mol
Exact Mass424.23
IUPAC Name1-(2,2-dimethylpropyl)-4-[4-phenoxy-2,6-di(propan-2-yl)phenyl]tetrazole-5-thione
SMILESCC(C)c1cc(Oc2ccccc2)cc(C(C)C)c1-n1nnn(CC(C)(C)C)c1=S
InChIInChI=1S/C24H32N4OS/c1-16(2)20-13-19(29-18-11-9-8-10-12-18)14-21(17(3)4)22(20)28-23(30)27(25-26-28)15-24(5,6)7/h8-14,16-17H,15H2,1-7H3
InChIKeyNNSBMMXJLYWCMW-UHFFFAOYSA-N
XLogP6.88
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.61
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-4-[4-phenoxy-2,6-di(propan-2-yl)phenyl]tetrazole-5-thione?
The IUPAC name of 1-(2,2-dimethylpropyl)-4-[4-phenoxy-2,6-di(propan-2-yl)phenyl]tetrazole-5-thione (CID 19884276) is 1-(2,2-dimethylpropyl)-4-[4-phenoxy-2,6-di(propan-2-yl)phenyl]tetrazole-5-thione.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-4-[4-phenoxy-2,6-di(propan-2-yl)phenyl]tetrazole-5-thione?
The canonical SMILES for 1-(2,2-dimethylpropyl)-4-[4-phenoxy-2,6-di(propan-2-yl)phenyl]tetrazole-5-thione is CC(C)c1cc(Oc2ccccc2)cc(C(C)C)c1-n1nnn(CC(C)(C)C)c1=S.
What is the InChIKey of 1-(2,2-dimethylpropyl)-4-[4-phenoxy-2,6-di(propan-2-yl)phenyl]tetrazole-5-thione?
The InChIKey is NNSBMMXJLYWCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4OS/c1-16(2)20-13-19(29-18-11-9-8-10-12-18)14-21(17(3)4)22(20)28-23(30)27(25-26-28)15-24(5,6)7/h8-14,16-17H,15H2,1-7H3.
What are the key properties of 1-(2,2-dimethylpropyl)-4-[4-phenoxy-2,6-di(propan-2-yl)phenyl]tetrazole-5-thione?
1-(2,2-dimethylpropyl)-4-[4-phenoxy-2,6-di(propan-2-yl)phenyl]tetrazole-5-thione has a molecular weight of 424.61 g/mol, XLogP of 6.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-4-[4-phenoxy-2,6-di(propan-2-yl)phenyl]tetrazole-5-thione is sourced from PubChem (CID 19884276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).