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

C12H13BrClN3S — CID 107647955

IUPACN-[1-(4-bromo-2-chlorophenyl)ethyl]-5-ethyl-1,3,4-thiadiazol-2-amine
SMILESCCc1nnc(NC(C)c2ccc(Br)cc2Cl)s1
InChIInChI=1S/C12H13BrClN3S/c1-3-11-16-17-12(18-11)15-7(2)9-5-4-8(13)6-10(9)14/h4-7H,3H2,1-2H3,(H,15,17)
InChIKeyYMCNNEGSVDYZBM-UHFFFAOYSA-N
MW346.68 g/mol
LogP4.69
Rot. Bonds4

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

N-[1-(4-bromo-2-chlorophenyl)ethyl]-5-ethyl-1,3,4-thiadiazol-2-amine (PubChem CID 107647955) has the molecular formula C12H13BrClN3S and a molecular weight of 346.68 g/mol. Its IUPAC name is N-[1-(4-bromo-2-chlorophenyl)ethyl]-5-ethyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[1-(4-bromo-2-chlorophenyl)ethyl]-5-ethyl-1,3,4-thiadiazol-2-amine
PubChem CID107647955
Molecular FormulaC12H13BrClN3S
Molecular Weight346.68 g/mol
Exact Mass344.97
IUPAC NameN-[1-(4-bromo-2-chlorophenyl)ethyl]-5-ethyl-1,3,4-thiadiazol-2-amine
SMILESCCc1nnc(NC(C)c2ccc(Br)cc2Cl)s1
InChIInChI=1S/C12H13BrClN3S/c1-3-11-16-17-12(18-11)15-7(2)9-5-4-8(13)6-10(9)14/h4-7H,3H2,1-2H3,(H,15,17)
InChIKeyYMCNNEGSVDYZBM-UHFFFAOYSA-N
XLogP4.69
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.68
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-5-ethyl-1,3,4-thiadiazol-2-amine
CID 107647657
5-ethyl-N-[1-(2-methoxy-4-methylphenyl)ethyl]-1,3,4-thiadiazol-2-amine
CID 107648085
N-[1-(4-bromophenyl)propan-2-yl]-5-ethyl-1,3,4-thiadiazol-2-amine
CID 114081271
4-bromo-N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-chloroaniline
CID 82773321
N-[1-(4-bromo-2-chlorophenyl)ethyl]-3,5-dichloroaniline
CID 82774360
2,5-dibromo-N-[1-(4-bromo-2-chlorophenyl)ethyl]aniline
CID 82774723
N-[1-(4-bromo-2-chlorophenyl)ethyl]-3,5-dimethylaniline
CID 82774709
4-bromo-N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-methylaniline
CID 82774797
N-[1-(4-bromo-2-chlorophenyl)ethyl]-4-chloro-3-fluoroaniline
CID 82773327
5-ethyl-N-(1-naphthalen-2-ylethyl)-1,3,4-thiadiazol-2-amine
CID 107648050
N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-methylpentan-3-amine
CID 82774823
4-bromo-2-chloro-N-[1-(2,4-dichlorophenyl)ethyl]aniline
CID 43347271

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromo-2-chlorophenyl)ethyl]-5-ethyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[1-(4-bromo-2-chlorophenyl)ethyl]-5-ethyl-1,3,4-thiadiazol-2-amine (CID 107647955) is N-[1-(4-bromo-2-chlorophenyl)ethyl]-5-ethyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[1-(4-bromo-2-chlorophenyl)ethyl]-5-ethyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[1-(4-bromo-2-chlorophenyl)ethyl]-5-ethyl-1,3,4-thiadiazol-2-amine is CCc1nnc(NC(C)c2ccc(Br)cc2Cl)s1.
What is the InChIKey of N-[1-(4-bromo-2-chlorophenyl)ethyl]-5-ethyl-1,3,4-thiadiazol-2-amine?
The InChIKey is YMCNNEGSVDYZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClN3S/c1-3-11-16-17-12(18-11)15-7(2)9-5-4-8(13)6-10(9)14/h4-7H,3H2,1-2H3,(H,15,17).
What are the key properties of N-[1-(4-bromo-2-chlorophenyl)ethyl]-5-ethyl-1,3,4-thiadiazol-2-amine?
N-[1-(4-bromo-2-chlorophenyl)ethyl]-5-ethyl-1,3,4-thiadiazol-2-amine has a molecular weight of 346.68 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromo-2-chlorophenyl)ethyl]-5-ethyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 107647955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).