N-[(5-bromo-2-chlorophenyl)methyl]-5-methyl-1,3,4-thiadiazol-2-amine

C10H9BrClN3S — CID 115924978

IUPACN-[(5-bromo-2-chlorophenyl)methyl]-5-methyl-1,3,4-thiadiazol-2-amine
SMILESCc1nnc(NCc2cc(Br)ccc2Cl)s1
InChIInChI=1S/C10H9BrClN3S/c1-6-14-15-10(16-6)13-5-7-4-8(11)2-3-9(7)12/h2-4H,5H2,1H3,(H,13,15)
InChIKeySEBRAPAXPRMZTH-UHFFFAOYSA-N
MW318.63 g/mol
LogP3.87
Rot. Bonds3

About N-[(5-bromo-2-chlorophenyl)methyl]-5-methyl-1,3,4-thiadiazol-2-amine

N-[(5-bromo-2-chlorophenyl)methyl]-5-methyl-1,3,4-thiadiazol-2-amine (PubChem CID 115924978) has the molecular formula C10H9BrClN3S and a molecular weight of 318.63 g/mol. Its IUPAC name is N-[(5-bromo-2-chlorophenyl)methyl]-5-methyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-chlorophenyl)methyl]-5-methyl-1,3,4-thiadiazol-2-amine
PubChem CID115924978
Molecular FormulaC10H9BrClN3S
Molecular Weight318.63 g/mol
Exact Mass316.94
IUPAC NameN-[(5-bromo-2-chlorophenyl)methyl]-5-methyl-1,3,4-thiadiazol-2-amine
SMILESCc1nnc(NCc2cc(Br)ccc2Cl)s1
InChIInChI=1S/C10H9BrClN3S/c1-6-14-15-10(16-6)13-5-7-4-8(11)2-3-9(7)12/h2-4H,5H2,1H3,(H,13,15)
InChIKeySEBRAPAXPRMZTH-UHFFFAOYSA-N
XLogP3.87
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.63
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-chlorophenyl)methyl]-5-methyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[(5-bromo-2-chlorophenyl)methyl]-5-methyl-1,3,4-thiadiazol-2-amine (CID 115924978) is N-[(5-bromo-2-chlorophenyl)methyl]-5-methyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[(5-bromo-2-chlorophenyl)methyl]-5-methyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[(5-bromo-2-chlorophenyl)methyl]-5-methyl-1,3,4-thiadiazol-2-amine is Cc1nnc(NCc2cc(Br)ccc2Cl)s1.
What is the InChIKey of N-[(5-bromo-2-chlorophenyl)methyl]-5-methyl-1,3,4-thiadiazol-2-amine?
The InChIKey is SEBRAPAXPRMZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrClN3S/c1-6-14-15-10(16-6)13-5-7-4-8(11)2-3-9(7)12/h2-4H,5H2,1H3,(H,13,15).
What are the key properties of N-[(5-bromo-2-chlorophenyl)methyl]-5-methyl-1,3,4-thiadiazol-2-amine?
N-[(5-bromo-2-chlorophenyl)methyl]-5-methyl-1,3,4-thiadiazol-2-amine has a molecular weight of 318.63 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-chlorophenyl)methyl]-5-methyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 115924978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).