N-[2-[5-(3,3-dimethylbutyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-2-amine

C13H25N3S — CID 114212947

IUPACN-[2-[5-(3,3-dimethylbutyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-2-amine
SMILESCC(C)NCCc1nnc(CCC(C)(C)C)s1
InChIInChI=1S/C13H25N3S/c1-10(2)14-9-7-12-16-15-11(17-12)6-8-13(3,4)5/h10,14H,6-9H2,1-5H3
InChIKeyMQKICZIMMTUNNA-UHFFFAOYSA-N
MW255.43 g/mol
LogP3.06
Rot. Bonds6

About N-[2-[5-(3,3-dimethylbutyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-2-amine

N-[2-[5-(3,3-dimethylbutyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-2-amine (PubChem CID 114212947) has the molecular formula C13H25N3S and a molecular weight of 255.43 g/mol. Its IUPAC name is N-[2-[5-(3,3-dimethylbutyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-2-amine.

Molecular Properties

Compound NameN-[2-[5-(3,3-dimethylbutyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-2-amine
PubChem CID114212947
Molecular FormulaC13H25N3S
Molecular Weight255.43 g/mol
Exact Mass255.18
IUPAC NameN-[2-[5-(3,3-dimethylbutyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-2-amine
SMILESCC(C)NCCc1nnc(CCC(C)(C)C)s1
InChIInChI=1S/C13H25N3S/c1-10(2)14-9-7-12-16-15-11(17-12)6-8-13(3,4)5/h10,14H,6-9H2,1-5H3
InChIKeyMQKICZIMMTUNNA-UHFFFAOYSA-N
XLogP3.06
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.43
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-Methyl-1,3,4-thiadiazol-2-yl)piperidine
CID 45496749
2-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-N-methylethanamine
CID 65716642
N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]propan-2-amine
CID 65717276
N-[2-(5-ethyl-1,3,4-thiadiazol-2-yl)ethyl]propan-2-amine
CID 65719060
4-Methyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)pentan-2-amine
CID 80440760
3-(5-Methyl-1,3,4-thiadiazol-2-yl)piperidine hydrochloride
CID 91812493
2-tert-butyl-5-[(2S)-pyrrolidin-2-yl]-1,3,4-thiadiazole
CID 96870318
(2R)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-methylbutan-2-amine
CID 147214134
(2S)-4-methyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)pentan-2-amine
CID 167047362
(2S)-4-methyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)-N-propan-2-ylpentan-2-amine
CID 167047367
N-tert-butyl-4-methyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)pentan-2-amine
CID 170534831
(2S)-N-tert-butyl-4-methyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)pentan-2-amine
CID 170534839

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(3,3-dimethylbutyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-2-amine?
The IUPAC name of N-[2-[5-(3,3-dimethylbutyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-2-amine (CID 114212947) is N-[2-[5-(3,3-dimethylbutyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-2-amine.
What is the SMILES notation for N-[2-[5-(3,3-dimethylbutyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-2-amine?
The canonical SMILES for N-[2-[5-(3,3-dimethylbutyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-2-amine is CC(C)NCCc1nnc(CCC(C)(C)C)s1.
What is the InChIKey of N-[2-[5-(3,3-dimethylbutyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-2-amine?
The InChIKey is MQKICZIMMTUNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3S/c1-10(2)14-9-7-12-16-15-11(17-12)6-8-13(3,4)5/h10,14H,6-9H2,1-5H3.
What are the key properties of N-[2-[5-(3,3-dimethylbutyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-2-amine?
N-[2-[5-(3,3-dimethylbutyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-2-amine has a molecular weight of 255.43 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(3,3-dimethylbutyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-2-amine is sourced from PubChem (CID 114212947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).