3,3-dimethyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)-N-propylbutan-2-amine

C12H23N3S — CID 65208175

IUPAC3,3-dimethyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)-N-propylbutan-2-amine
SMILESCCCNC(Cc1nnc(C)s1)C(C)(C)C
InChIInChI=1S/C12H23N3S/c1-6-7-13-10(12(3,4)5)8-11-15-14-9(2)16-11/h10,13H,6-8H2,1-5H3
InChIKeyIFYKJGGULVYYMB-UHFFFAOYSA-N
MW241.40 g/mol
LogP2.80
Rot. Bonds5

About 3,3-dimethyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)-N-propylbutan-2-amine

3,3-dimethyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)-N-propylbutan-2-amine (PubChem CID 65208175) has the molecular formula C12H23N3S and a molecular weight of 241.40 g/mol. Its IUPAC name is 3,3-dimethyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)-N-propylbutan-2-amine.

Molecular Properties

Compound Name3,3-dimethyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)-N-propylbutan-2-amine
PubChem CID65208175
Molecular FormulaC12H23N3S
Molecular Weight241.40 g/mol
Exact Mass241.16
IUPAC Name3,3-dimethyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)-N-propylbutan-2-amine
SMILESCCCNC(Cc1nnc(C)s1)C(C)(C)C
InChIInChI=1S/C12H23N3S/c1-6-7-13-10(12(3,4)5)8-11-15-14-9(2)16-11/h10,13H,6-8H2,1-5H3
InChIKeyIFYKJGGULVYYMB-UHFFFAOYSA-N
XLogP2.80
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)-N-propylbutan-2-amine?
The IUPAC name of 3,3-dimethyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)-N-propylbutan-2-amine (CID 65208175) is 3,3-dimethyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)-N-propylbutan-2-amine.
What is the SMILES notation for 3,3-dimethyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)-N-propylbutan-2-amine?
The canonical SMILES for 3,3-dimethyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)-N-propylbutan-2-amine is CCCNC(Cc1nnc(C)s1)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)-N-propylbutan-2-amine?
The InChIKey is IFYKJGGULVYYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3S/c1-6-7-13-10(12(3,4)5)8-11-15-14-9(2)16-11/h10,13H,6-8H2,1-5H3.
What are the key properties of 3,3-dimethyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)-N-propylbutan-2-amine?
3,3-dimethyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)-N-propylbutan-2-amine has a molecular weight of 241.40 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)-N-propylbutan-2-amine is sourced from PubChem (CID 65208175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).