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

C12H13BrClN3S — CID 114025396

IUPAC1-[5-(3-bromo-4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine
SMILESCCC(NC)c1nnc(-c2ccc(Cl)c(Br)c2)s1
InChIInChI=1S/C12H13BrClN3S/c1-3-10(15-2)12-17-16-11(18-12)7-4-5-9(14)8(13)6-7/h4-6,10,15H,3H2,1-2H3
InChIKeySTXFCPOOMNRRME-UHFFFAOYSA-N
MW346.68 g/mol
LogP4.29
Rot. Bonds4

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

1-[5-(3-bromo-4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine (PubChem CID 114025396) has the molecular formula C12H13BrClN3S and a molecular weight of 346.68 g/mol. Its IUPAC name is 1-[5-(3-bromo-4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name1-[5-(3-bromo-4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine
PubChem CID114025396
Molecular FormulaC12H13BrClN3S
Molecular Weight346.68 g/mol
Exact Mass344.97
IUPAC Name1-[5-(3-bromo-4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine
SMILESCCC(NC)c1nnc(-c2ccc(Cl)c(Br)c2)s1
InChIInChI=1S/C12H13BrClN3S/c1-3-10(15-2)12-17-16-11(18-12)7-4-5-9(14)8(13)6-7/h4-6,10,15H,3H2,1-2H3
InChIKeySTXFCPOOMNRRME-UHFFFAOYSA-N
XLogP4.29
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 ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(4-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine
CID 114025397
1-[5-(3-bromo-4-chlorophenyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 107995047
N-methyl-1-[5-(5-methylfuran-3-yl)-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 114823838
2-[5-(3-bromo-4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine
CID 114025394
1-[5-(3-bromo-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 114020283
N-[1-[5-(3-bromo-4-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
CID 81488183
1-[5-(3-bromo-4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine
CID 107993123
1-[2-(3-bromo-4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-N-methylmethanamine
CID 115568387
2-(3-bromo-4-fluorophenyl)-5-(1-chloroethyl)-1,3,4-thiadiazole
CID 107958082
1-[5-(3-bromo-5-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine
CID 107942021
N-[[2-(3-bromo-4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 115568392
1-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 115568616

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-bromo-4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine?
The IUPAC name of 1-[5-(3-bromo-4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine (CID 114025396) is 1-[5-(3-bromo-4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 1-[5-(3-bromo-4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine?
The canonical SMILES for 1-[5-(3-bromo-4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine is CCC(NC)c1nnc(-c2ccc(Cl)c(Br)c2)s1.
What is the InChIKey of 1-[5-(3-bromo-4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine?
The InChIKey is STXFCPOOMNRRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClN3S/c1-3-10(15-2)12-17-16-11(18-12)7-4-5-9(14)8(13)6-7/h4-6,10,15H,3H2,1-2H3.
What are the key properties of 1-[5-(3-bromo-4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine?
1-[5-(3-bromo-4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine has a molecular weight of 346.68 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-bromo-4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 114025396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).