N-[[5-bromo-2-(1,2,4-thiadiazol-5-ylsulfanyl)phenyl]methyl]cyclopropanamine

C12H12BrN3S2 — CID 114062080

IUPACN-[[5-bromo-2-(1,2,4-thiadiazol-5-ylsulfanyl)phenyl]methyl]cyclopropanamine
SMILESBrc1ccc(Sc2ncns2)c(CNC2CC2)c1
InChIInChI=1S/C12H12BrN3S2/c13-9-1-4-11(17-12-15-7-16-18-12)8(5-9)6-14-10-2-3-10/h1,4-5,7,10,14H,2-3,6H2
InChIKeyYZBMZBOJEMQWMO-UHFFFAOYSA-N
MW342.29 g/mol
LogP3.70
Rot. Bonds5

About N-[[5-bromo-2-(1,2,4-thiadiazol-5-ylsulfanyl)phenyl]methyl]cyclopropanamine

N-[[5-bromo-2-(1,2,4-thiadiazol-5-ylsulfanyl)phenyl]methyl]cyclopropanamine (PubChem CID 114062080) has the molecular formula C12H12BrN3S2 and a molecular weight of 342.29 g/mol. Its IUPAC name is N-[[5-bromo-2-(1,2,4-thiadiazol-5-ylsulfanyl)phenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[5-bromo-2-(1,2,4-thiadiazol-5-ylsulfanyl)phenyl]methyl]cyclopropanamine
PubChem CID114062080
Molecular FormulaC12H12BrN3S2
Molecular Weight342.29 g/mol
Exact Mass340.97
IUPAC NameN-[[5-bromo-2-(1,2,4-thiadiazol-5-ylsulfanyl)phenyl]methyl]cyclopropanamine
SMILESBrc1ccc(Sc2ncns2)c(CNC2CC2)c1
InChIInChI=1S/C12H12BrN3S2/c13-9-1-4-11(17-12-15-7-16-18-12)8(5-9)6-14-10-2-3-10/h1,4-5,7,10,14H,2-3,6H2
InChIKeyYZBMZBOJEMQWMO-UHFFFAOYSA-N
XLogP3.70
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.29
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5-bromo-2-chlorophenyl)methyl]cyclobutanamine
CID 103793012
1-[5-bromo-2-(1,2,4-thiadiazol-5-ylsulfanyl)phenyl]ethanol
CID 82973686
5-[5-bromo-2-[(cyclopropylamino)methyl]phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 63804807
N-[(2,5-dibromophenyl)methyl]cyclobutanamine
CID 130682714
N-[(4-bromo-2-chlorophenyl)methyl]cyclopentanamine
CID 60984566
N-[(5-bromo-2-chlorophenyl)methyl]-4-methylsulfanylcyclohexan-1-amine
CID 114122570
N-[[4-bromo-2-(2,5-dichlorophenyl)sulfanylphenyl]methyl]cyclopropanamine
CID 63805767
N-[(2,4-dibromophenyl)methyl]cyclopentanamine
CID 107938680
N-[[5-bromo-2-(thiophen-3-ylmethoxy)phenyl]methyl]cyclopropanamine
CID 60881620
N-[(5-bromo-2-fluorophenyl)methyl]-4-propan-2-ylcycloheptan-1-amine
CID 65091603
N-[[2-[(5-bromo-2-pyridinyl)sulfanyl]-4-chlorophenyl]methyl]cyclopropanamine
CID 114864888
N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]cyclopropanamine;hydrochloride
CID 17295145

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-(1,2,4-thiadiazol-5-ylsulfanyl)phenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[5-bromo-2-(1,2,4-thiadiazol-5-ylsulfanyl)phenyl]methyl]cyclopropanamine (CID 114062080) is N-[[5-bromo-2-(1,2,4-thiadiazol-5-ylsulfanyl)phenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[5-bromo-2-(1,2,4-thiadiazol-5-ylsulfanyl)phenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[5-bromo-2-(1,2,4-thiadiazol-5-ylsulfanyl)phenyl]methyl]cyclopropanamine is Brc1ccc(Sc2ncns2)c(CNC2CC2)c1.
What is the InChIKey of N-[[5-bromo-2-(1,2,4-thiadiazol-5-ylsulfanyl)phenyl]methyl]cyclopropanamine?
The InChIKey is YZBMZBOJEMQWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3S2/c13-9-1-4-11(17-12-15-7-16-18-12)8(5-9)6-14-10-2-3-10/h1,4-5,7,10,14H,2-3,6H2.
What are the key properties of N-[[5-bromo-2-(1,2,4-thiadiazol-5-ylsulfanyl)phenyl]methyl]cyclopropanamine?
N-[[5-bromo-2-(1,2,4-thiadiazol-5-ylsulfanyl)phenyl]methyl]cyclopropanamine has a molecular weight of 342.29 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-(1,2,4-thiadiazol-5-ylsulfanyl)phenyl]methyl]cyclopropanamine is sourced from PubChem (CID 114062080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).