N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylcyclopropanecarboxamide

C13H12BrN3OS — CID 108741966

IUPACN-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylcyclopropanecarboxamide
SMILESCN(C(=O)C1CC1)c1nnc(-c2ccc(Br)cc2)s1
InChIInChI=1S/C13H12BrN3OS/c1-17(12(18)9-2-3-9)13-16-15-11(19-13)8-4-6-10(14)7-5-8/h4-7,9H,2-3H2,1H3
InChIKeyNRCOIGWHEQPGQK-UHFFFAOYSA-N
MW338.23 g/mol
LogP3.34
Rot. Bonds3

About N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylcyclopropanecarboxamide

N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylcyclopropanecarboxamide (PubChem CID 108741966) has the molecular formula C13H12BrN3OS and a molecular weight of 338.23 g/mol. Its IUPAC name is N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylcyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylcyclopropanecarboxamide
PubChem CID108741966
Molecular FormulaC13H12BrN3OS
Molecular Weight338.23 g/mol
Exact Mass336.99
IUPAC NameN-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylcyclopropanecarboxamide
SMILESCN(C(=O)C1CC1)c1nnc(-c2ccc(Br)cc2)s1
InChIInChI=1S/C13H12BrN3OS/c1-17(12(18)9-2-3-9)13-16-15-11(19-13)8-4-6-10(14)7-5-8/h4-7,9H,2-3H2,1H3
InChIKeyNRCOIGWHEQPGQK-UHFFFAOYSA-N
XLogP3.34
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.23
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylcyclopropanecarboxamide?
The IUPAC name of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylcyclopropanecarboxamide (CID 108741966) is N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylcyclopropanecarboxamide.
What is the SMILES notation for N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylcyclopropanecarboxamide?
The canonical SMILES for N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylcyclopropanecarboxamide is CN(C(=O)C1CC1)c1nnc(-c2ccc(Br)cc2)s1.
What is the InChIKey of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylcyclopropanecarboxamide?
The InChIKey is NRCOIGWHEQPGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3OS/c1-17(12(18)9-2-3-9)13-16-15-11(19-13)8-4-6-10(14)7-5-8/h4-7,9H,2-3H2,1H3.
What are the key properties of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylcyclopropanecarboxamide?
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylcyclopropanecarboxamide has a molecular weight of 338.23 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylcyclopropanecarboxamide is sourced from PubChem (CID 108741966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).