methane;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

C31H52N6S5 — CID 158309015

IUPACmethane;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
SMILESC.C.CC(C)c1cncs1.CC(C)c1cscn1.CC(C)c1nccs1.CC(C)c1nccs1.CC(C)c1nncs1
InChIInChI=1S/4C6H9NS.C5H8N2S.2CH4/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;2*1H4
InChIKeyGNLHCTHYVAVNOM-UHFFFAOYSA-N
MW669.13 g/mol
LogP12.00
Rot. Bonds5

About methane;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

methane;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 158309015) has the molecular formula C31H52N6S5 and a molecular weight of 669.13 g/mol. Its IUPAC name is methane;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 Namemethane;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 CID158309015
Molecular FormulaC31H52N6S5
Molecular Weight669.13 g/mol
Exact Mass668.29
IUPAC Namemethane;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
SMILESC.C.CC(C)c1cncs1.CC(C)c1cscn1.CC(C)c1nccs1.CC(C)c1nccs1.CC(C)c1nncs1
InChIInChI=1S/4C6H9NS.C5H8N2S.2CH4/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;2*1H4
InChIKeyGNLHCTHYVAVNOM-UHFFFAOYSA-N
XLogP12.00
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500669.13
LogP ≤ 512.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of methane;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 methane;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 158309015) is methane;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 methane;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 methane;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 C.C.CC(C)c1cncs1.CC(C)c1cscn1.CC(C)c1nccs1.CC(C)c1nccs1.CC(C)c1nncs1.
What is the InChIKey of methane;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 GNLHCTHYVAVNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/4C6H9NS.C5H8N2S.2CH4/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;2*1H4.
What are the key properties of methane;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?
methane;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 669.13 g/mol, XLogP of 12.00, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methane;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 158309015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).