2-propan-2-yl-1,3,4-thiadiazole;bis(2-propan-2-yl-1,3-thiazole);4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole

C29H44N6S5 — CID 157118802

IUPAC2-propan-2-yl-1,3,4-thiadiazole;bis(2-propan-2-yl-1,3-thiazole);4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole
SMILESCC(C)c1cncs1.CC(C)c1cscn1.CC(C)c1nccs1.CC(C)c1nccs1.CC(C)c1nncs1
InChIInChI=1S/4C6H9NS.C5H8N2S/c1-5(2)6-3-8-4-7-6;1-5(2)6-3-7-4-8-6;2*1-5(2)6-7-3-4-8-6;1-4(2)5-7-6-3-8-5/h4*3-5H,1-2H3;3-4H,1-2H3
InChIKeyAHSHYKOLKFNVGJ-UHFFFAOYSA-N
MW637.05 g/mol
LogP10.73
Rot. Bonds5

About 2-propan-2-yl-1,3,4-thiadiazole;bis(2-propan-2-yl-1,3-thiazole);4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole

2-propan-2-yl-1,3,4-thiadiazole;bis(2-propan-2-yl-1,3-thiazole);4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole (PubChem CID 157118802) has the molecular formula C29H44N6S5 and a molecular weight of 637.05 g/mol. Its IUPAC name is 2-propan-2-yl-1,3,4-thiadiazole;bis(2-propan-2-yl-1,3-thiazole);4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole.

Molecular Properties

Compound Name2-propan-2-yl-1,3,4-thiadiazole;bis(2-propan-2-yl-1,3-thiazole);4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole
PubChem CID157118802
Molecular FormulaC29H44N6S5
Molecular Weight637.05 g/mol
Exact Mass636.22
IUPAC Name2-propan-2-yl-1,3,4-thiadiazole;bis(2-propan-2-yl-1,3-thiazole);4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole
SMILESCC(C)c1cncs1.CC(C)c1cscn1.CC(C)c1nccs1.CC(C)c1nccs1.CC(C)c1nncs1
InChIInChI=1S/4C6H9NS.C5H8N2S/c1-5(2)6-3-8-4-7-6;1-5(2)6-3-7-4-8-6;2*1-5(2)6-7-3-4-8-6;1-4(2)5-7-6-3-8-5/h4*3-5H,1-2H3;3-4H,1-2H3
InChIKeyAHSHYKOLKFNVGJ-UHFFFAOYSA-N
XLogP10.73
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500637.05
LogP ≤ 510.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-1,3,4-thiadiazole;bis(2-propan-2-yl-1,3-thiazole);4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole?
The IUPAC name of 2-propan-2-yl-1,3,4-thiadiazole;bis(2-propan-2-yl-1,3-thiazole);4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole (CID 157118802) is 2-propan-2-yl-1,3,4-thiadiazole;bis(2-propan-2-yl-1,3-thiazole);4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole.
What is the SMILES notation for 2-propan-2-yl-1,3,4-thiadiazole;bis(2-propan-2-yl-1,3-thiazole);4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole?
The canonical SMILES for 2-propan-2-yl-1,3,4-thiadiazole;bis(2-propan-2-yl-1,3-thiazole);4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole is CC(C)c1cncs1.CC(C)c1cscn1.CC(C)c1nccs1.CC(C)c1nccs1.CC(C)c1nncs1.
What is the InChIKey of 2-propan-2-yl-1,3,4-thiadiazole;bis(2-propan-2-yl-1,3-thiazole);4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole?
The InChIKey is AHSHYKOLKFNVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/4C6H9NS.C5H8N2S/c1-5(2)6-3-8-4-7-6;1-5(2)6-3-7-4-8-6;2*1-5(2)6-7-3-4-8-6;1-4(2)5-7-6-3-8-5/h4*3-5H,1-2H3;3-4H,1-2H3.
What are the key properties of 2-propan-2-yl-1,3,4-thiadiazole;bis(2-propan-2-yl-1,3-thiazole);4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole?
2-propan-2-yl-1,3,4-thiadiazole;bis(2-propan-2-yl-1,3-thiazole);4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole has a molecular weight of 637.05 g/mol, XLogP of 10.73, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-1,3,4-thiadiazole;bis(2-propan-2-yl-1,3-thiazole);4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole is sourced from PubChem (CID 157118802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).