1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-methylamino]-2-methylpropan-2-ol

C8H14ClN3OS — CID 80611045

IUPAC1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-methylamino]-2-methylpropan-2-ol
SMILESCN(Cc1nnc(Cl)s1)CC(C)(C)O
InChIInChI=1S/C8H14ClN3OS/c1-8(2,13)5-12(3)4-6-10-11-7(9)14-6/h13H,4-5H2,1-3H3
InChIKeySPMGEHVSFAEAOB-UHFFFAOYSA-N
MW235.74 g/mol
LogP1.39
Rot. Bonds4

About 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-methylamino]-2-methylpropan-2-ol

1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-methylamino]-2-methylpropan-2-ol (PubChem CID 80611045) has the molecular formula C8H14ClN3OS and a molecular weight of 235.74 g/mol. Its IUPAC name is 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-methylamino]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-methylamino]-2-methylpropan-2-ol
PubChem CID80611045
Molecular FormulaC8H14ClN3OS
Molecular Weight235.74 g/mol
Exact Mass235.05
IUPAC Name1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-methylamino]-2-methylpropan-2-ol
SMILESCN(Cc1nnc(Cl)s1)CC(C)(C)O
InChIInChI=1S/C8H14ClN3OS/c1-8(2,13)5-12(3)4-6-10-11-7(9)14-6/h13H,4-5H2,1-3H3
InChIKeySPMGEHVSFAEAOB-UHFFFAOYSA-N
XLogP1.39
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.74
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-methylamino]-2-methylpropan-2-ol?
The IUPAC name of 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-methylamino]-2-methylpropan-2-ol (CID 80611045) is 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-methylamino]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-methylamino]-2-methylpropan-2-ol?
The canonical SMILES for 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-methylamino]-2-methylpropan-2-ol is CN(Cc1nnc(Cl)s1)CC(C)(C)O.
What is the InChIKey of 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-methylamino]-2-methylpropan-2-ol?
The InChIKey is SPMGEHVSFAEAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClN3OS/c1-8(2,13)5-12(3)4-6-10-11-7(9)14-6/h13H,4-5H2,1-3H3.
What are the key properties of 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-methylamino]-2-methylpropan-2-ol?
1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-methylamino]-2-methylpropan-2-ol has a molecular weight of 235.74 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-methylamino]-2-methylpropan-2-ol is sourced from PubChem (CID 80611045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).