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

C12H16BrN3S2 — CID 79996871

IUPACN-[2-[5-(5-bromo-4-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]ethyl]propan-2-amine
SMILESCc1cc(-c2nnc(CCNC(C)C)s2)sc1Br
InChIInChI=1S/C12H16BrN3S2/c1-7(2)14-5-4-10-15-16-12(18-10)9-6-8(3)11(13)17-9/h6-7,14H,4-5H2,1-3H3
InChIKeyLILHUZYFMWWDHF-UHFFFAOYSA-N
MW346.32 g/mol
LogP3.88
Rot. Bonds5

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

N-[2-[5-(5-bromo-4-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]ethyl]propan-2-amine (PubChem CID 79996871) has the molecular formula C12H16BrN3S2 and a molecular weight of 346.32 g/mol. Its IUPAC name is N-[2-[5-(5-bromo-4-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]ethyl]propan-2-amine.

Molecular Properties

Compound NameN-[2-[5-(5-bromo-4-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]ethyl]propan-2-amine
PubChem CID79996871
Molecular FormulaC12H16BrN3S2
Molecular Weight346.32 g/mol
Exact Mass345.00
IUPAC NameN-[2-[5-(5-bromo-4-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]ethyl]propan-2-amine
SMILESCc1cc(-c2nnc(CCNC(C)C)s2)sc1Br
InChIInChI=1S/C12H16BrN3S2/c1-7(2)14-5-4-10-15-16-12(18-10)9-6-8(3)11(13)17-9/h6-7,14H,4-5H2,1-3H3
InChIKeyLILHUZYFMWWDHF-UHFFFAOYSA-N
XLogP3.88
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.32
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(5-bromo-4-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]ethyl]propan-2-amine?
The IUPAC name of N-[2-[5-(5-bromo-4-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]ethyl]propan-2-amine (CID 79996871) is N-[2-[5-(5-bromo-4-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]ethyl]propan-2-amine.
What is the SMILES notation for N-[2-[5-(5-bromo-4-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]ethyl]propan-2-amine?
The canonical SMILES for N-[2-[5-(5-bromo-4-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]ethyl]propan-2-amine is Cc1cc(-c2nnc(CCNC(C)C)s2)sc1Br.
What is the InChIKey of N-[2-[5-(5-bromo-4-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]ethyl]propan-2-amine?
The InChIKey is LILHUZYFMWWDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3S2/c1-7(2)14-5-4-10-15-16-12(18-10)9-6-8(3)11(13)17-9/h6-7,14H,4-5H2,1-3H3.
What are the key properties of N-[2-[5-(5-bromo-4-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]ethyl]propan-2-amine?
N-[2-[5-(5-bromo-4-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]ethyl]propan-2-amine has a molecular weight of 346.32 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(5-bromo-4-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]ethyl]propan-2-amine is sourced from PubChem (CID 79996871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).