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

C9H6BrClFN3S — CID 64623499

IUPAC5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
SMILESFc1ccc(CNc2nnc(Br)s2)cc1Cl
InChIInChI=1S/C9H6BrClFN3S/c10-8-14-15-9(16-8)13-4-5-1-2-7(12)6(11)3-5/h1-3H,4H2,(H,13,15)
InChIKeyRWUKTWUDGWZGJS-UHFFFAOYSA-N
MW322.59 g/mol
LogP3.71
Rot. Bonds3

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

5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 64623499) has the molecular formula C9H6BrClFN3S and a molecular weight of 322.59 g/mol. Its IUPAC name is 5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
PubChem CID64623499
Molecular FormulaC9H6BrClFN3S
Molecular Weight322.59 g/mol
Exact Mass320.91
IUPAC Name5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
SMILESFc1ccc(CNc2nnc(Br)s2)cc1Cl
InChIInChI=1S/C9H6BrClFN3S/c10-8-14-15-9(16-8)13-4-5-1-2-7(12)6(11)3-5/h1-3H,4H2,(H,13,15)
InChIKeyRWUKTWUDGWZGJS-UHFFFAOYSA-N
XLogP3.71
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.59
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-N-[(4-bromophenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 64624499
5-bromo-N-[(2-chlorophenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 64624509
5-bromo-6-chloro-N-[(3-chloro-4-fluorophenyl)methyl]pyrimidin-4-amine
CID 114071730
2,6-dichloro-N-[(3-chloro-4-fluorophenyl)methyl]aniline
CID 81145127
5-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-1,3,4-thiadiazol-2-amine
CID 64625293
methyl 2-[(3-chloro-4-fluorophenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 80570146
4-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoroaniline
CID 81145480
3,5,6-trichloro-N-[(3-chloro-4-fluorophenyl)methyl]pyridin-2-amine
CID 102750986
5-bromo-4-N-[(3-chloro-4-fluorophenyl)methyl]pyridine-3,4-diamine
CID 103518057
3-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-4-methylpyridin-2-amine
CID 106875693
5-bromo-N-[(3-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 64622633
6-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-4,5-dimethylpyridazin-3-amine
CID 63271953

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine (CID 64623499) is 5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine is Fc1ccc(CNc2nnc(Br)s2)cc1Cl.
What is the InChIKey of 5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is RWUKTWUDGWZGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClFN3S/c10-8-14-15-9(16-8)13-4-5-1-2-7(12)6(11)3-5/h1-3H,4H2,(H,13,15).
What are the key properties of 5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine?
5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 322.59 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 64623499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).