4,5-di(propan-2-yl)-1,2,6-thiadiazepine

C10H16N2S — CID 58763208

IUPAC4,5-di(propan-2-yl)-1,2,6-thiadiazepine
SMILESCC(C)C1=C(C(C)C)N=CSN=C1
InChIInChI=1S/C10H16N2S/c1-7(2)9-5-12-13-6-11-10(9)8(3)4/h5-8H,1-4H3
InChIKeyMILWWSCCOJRVBS-UHFFFAOYSA-N
MW196.32 g/mol
LogP3.31
Rot. Bonds2

About 4,5-di(propan-2-yl)-1,2,6-thiadiazepine

4,5-di(propan-2-yl)-1,2,6-thiadiazepine (PubChem CID 58763208) has the molecular formula C10H16N2S and a molecular weight of 196.32 g/mol. Its IUPAC name is 4,5-di(propan-2-yl)-1,2,6-thiadiazepine.

Molecular Properties

Compound Name4,5-di(propan-2-yl)-1,2,6-thiadiazepine
PubChem CID58763208
Molecular FormulaC10H16N2S
Molecular Weight196.32 g/mol
Exact Mass196.10
IUPAC Name4,5-di(propan-2-yl)-1,2,6-thiadiazepine
SMILESCC(C)C1=C(C(C)C)N=CSN=C1
InChIInChI=1S/C10H16N2S/c1-7(2)9-5-12-13-6-11-10(9)8(3)4/h5-8H,1-4H3
InChIKeyMILWWSCCOJRVBS-UHFFFAOYSA-N
XLogP3.31
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.32
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-di(propan-2-yl)-1,2,6-thiadiazepine?
The IUPAC name of 4,5-di(propan-2-yl)-1,2,6-thiadiazepine (CID 58763208) is 4,5-di(propan-2-yl)-1,2,6-thiadiazepine.
What is the SMILES notation for 4,5-di(propan-2-yl)-1,2,6-thiadiazepine?
The canonical SMILES for 4,5-di(propan-2-yl)-1,2,6-thiadiazepine is CC(C)C1=C(C(C)C)N=CSN=C1.
What is the InChIKey of 4,5-di(propan-2-yl)-1,2,6-thiadiazepine?
The InChIKey is MILWWSCCOJRVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2S/c1-7(2)9-5-12-13-6-11-10(9)8(3)4/h5-8H,1-4H3.
What are the key properties of 4,5-di(propan-2-yl)-1,2,6-thiadiazepine?
4,5-di(propan-2-yl)-1,2,6-thiadiazepine has a molecular weight of 196.32 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-di(propan-2-yl)-1,2,6-thiadiazepine is sourced from PubChem (CID 58763208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).