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

C16H13BrFN3S2 — CID 7863081

IUPAC5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(3-methylphenyl)-1,3,4-thiadiazol-2-amine
SMILESCc1cccc(Nc2nnc(SCc3ccc(Br)cc3F)s2)c1
InChIInChI=1S/C16H13BrFN3S2/c1-10-3-2-4-13(7-10)19-15-20-21-16(23-15)22-9-11-5-6-12(17)8-14(11)18/h2-8H,9H2,1H3,(H,19,20)
InChIKeyDWDABMWDEDPWBC-UHFFFAOYSA-N
MW410.34 g/mol
LogP5.78
Rot. Bonds5

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

5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(3-methylphenyl)-1,3,4-thiadiazol-2-amine (PubChem CID 7863081) has the molecular formula C16H13BrFN3S2 and a molecular weight of 410.34 g/mol. Its IUPAC name is 5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(3-methylphenyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(3-methylphenyl)-1,3,4-thiadiazol-2-amine
PubChem CID7863081
Molecular FormulaC16H13BrFN3S2
Molecular Weight410.34 g/mol
Exact Mass408.97
IUPAC Name5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(3-methylphenyl)-1,3,4-thiadiazol-2-amine
SMILESCc1cccc(Nc2nnc(SCc3ccc(Br)cc3F)s2)c1
InChIInChI=1S/C16H13BrFN3S2/c1-10-3-2-4-13(7-10)19-15-20-21-16(23-15)22-9-11-5-6-12(17)8-14(11)18/h2-8H,9H2,1H3,(H,19,20)
InChIKeyDWDABMWDEDPWBC-UHFFFAOYSA-N
XLogP5.78
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.34
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-Bromo-2-(trifluoromethyl)phenyl]-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)thiourea
CID 155543173
5-(benzylsulfanyl)-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine
CID 1238844
5-[(4-methylbenzyl)thio]-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine
CID 1301810
5-(4-bromophenyl)-N-phenyl-1,3,4-thiadiazol-2-amine
CID 5270812
5-(4-bromophenyl)-N-(4-fluorophenyl)-1,3,4-thiadiazol-2-amine
CID 5270815
1,3,4-Thiadiazol-2-amine, 5-(4-bromophenyl)-N-(4-methylphenyl)-
CID 5270816
N-(4-bromophenyl)-5-(4-fluorophenyl)-1,3,4-thiadiazol-2-amine
CID 5270825
5-(benzylthio)-N-phenyl-1,3,4-thiadiazol-2-amine
CID 806996
N-(2-fluorophenyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7378214
5-(2-bromophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine
CID 59152524
N-(3-fluorophenyl)-N'-[5-(1-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]methanediamine
CID 141949001
N-(3-fluorophenyl)-N'-[5-(1-phenylbutan-2-ylsulfanyl)-1,3,4-thiadiazol-2-yl]methanediamine
CID 141949003

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(3-methylphenyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(3-methylphenyl)-1,3,4-thiadiazol-2-amine (CID 7863081) is 5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(3-methylphenyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(3-methylphenyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(3-methylphenyl)-1,3,4-thiadiazol-2-amine is Cc1cccc(Nc2nnc(SCc3ccc(Br)cc3F)s2)c1.
What is the InChIKey of 5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(3-methylphenyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is DWDABMWDEDPWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFN3S2/c1-10-3-2-4-13(7-10)19-15-20-21-16(23-15)22-9-11-5-6-12(17)8-14(11)18/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of 5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(3-methylphenyl)-1,3,4-thiadiazol-2-amine?
5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(3-methylphenyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 410.34 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(3-methylphenyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 7863081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).