N-[[4-bromo-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine

C12H14BrN3S2 — CID 55240774

IUPACN-[[4-bromo-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(Br)cc1Sc1nncs1
InChIInChI=1S/C12H14BrN3S2/c1-8(2)14-6-9-3-4-10(13)5-11(9)18-12-16-15-7-17-12/h3-5,7-8,14H,6H2,1-2H3
InChIKeyKVHYCHMVROGHDD-UHFFFAOYSA-N
MW344.30 g/mol
LogP3.95
Rot. Bonds5

About N-[[4-bromo-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine

N-[[4-bromo-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine (PubChem CID 55240774) has the molecular formula C12H14BrN3S2 and a molecular weight of 344.30 g/mol. Its IUPAC name is N-[[4-bromo-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[4-bromo-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine
PubChem CID55240774
Molecular FormulaC12H14BrN3S2
Molecular Weight344.30 g/mol
Exact Mass342.98
IUPAC NameN-[[4-bromo-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(Br)cc1Sc1nncs1
InChIInChI=1S/C12H14BrN3S2/c1-8(2)14-6-9-3-4-10(13)5-11(9)18-12-16-15-7-17-12/h3-5,7-8,14H,6H2,1-2H3
InChIKeyKVHYCHMVROGHDD-UHFFFAOYSA-N
XLogP3.95
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.30
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-bromo-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[4-bromo-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine (CID 55240774) is N-[[4-bromo-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[4-bromo-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[4-bromo-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine is CC(C)NCc1ccc(Br)cc1Sc1nncs1.
What is the InChIKey of N-[[4-bromo-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine?
The InChIKey is KVHYCHMVROGHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3S2/c1-8(2)14-6-9-3-4-10(13)5-11(9)18-12-16-15-7-17-12/h3-5,7-8,14H,6H2,1-2H3.
What are the key properties of N-[[4-bromo-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine?
N-[[4-bromo-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine has a molecular weight of 344.30 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-bromo-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 55240774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).