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

C11H13BrN4S2 — CID 119041692

IUPAC5-[(5-bromo-2-pyridinyl)methylsulfanyl]-N-propyl-1,3,4-thiadiazol-2-amine
SMILESCCCNc1nnc(SCc2ccc(Br)cn2)s1
InChIInChI=1S/C11H13BrN4S2/c1-2-5-13-10-15-16-11(18-10)17-7-9-4-3-8(12)6-14-9/h3-4,6H,2,5,7H2,1H3,(H,13,15)
InChIKeyFXDDYDWYZFCNLK-UHFFFAOYSA-N
MW345.29 g/mol
LogP3.81
Rot. Bonds6

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

5-[(5-bromo-2-pyridinyl)methylsulfanyl]-N-propyl-1,3,4-thiadiazol-2-amine (PubChem CID 119041692) has the molecular formula C11H13BrN4S2 and a molecular weight of 345.29 g/mol. Its IUPAC name is 5-[(5-bromo-2-pyridinyl)methylsulfanyl]-N-propyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(5-bromo-2-pyridinyl)methylsulfanyl]-N-propyl-1,3,4-thiadiazol-2-amine
PubChem CID119041692
Molecular FormulaC11H13BrN4S2
Molecular Weight345.29 g/mol
Exact Mass343.98
IUPAC Name5-[(5-bromo-2-pyridinyl)methylsulfanyl]-N-propyl-1,3,4-thiadiazol-2-amine
SMILESCCCNc1nnc(SCc2ccc(Br)cn2)s1
InChIInChI=1S/C11H13BrN4S2/c1-2-5-13-10-15-16-11(18-10)17-7-9-4-3-8(12)6-14-9/h3-4,6H,2,5,7H2,1H3,(H,13,15)
InChIKeyFXDDYDWYZFCNLK-UHFFFAOYSA-N
XLogP3.81
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.29
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyano-N'-[2-((3-bromo-2-pyridyl)methylthio)-ethyl]-N"-ethylguanidine
CID 14022517
N-(Prop-2-en-1-yl)-5-(pyridin-2-yl)-1,3,4-thiadiazol-2-amine
CID 15147975
2-(4-Bromophenylamino)-5-(4-pyridyl)-1,3,4-thiadiazole
CID 5270808
N-(2-phenylethyl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 41575150
N-cyano-N'-[2-((3-bromo-2-pyridyl)methylthio)ethyl]-N"-methylguanidine
CID 53848828
5-[(5-bromo-2-pyridinyl)methylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine
CID 119041695
N-ethyl-5-[(3-methyl-2-pyridinyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 119043235
5-[(Pyridin-2-ylmethyl)thio]-1,3,4-thiadiazol-2-amine
CID 785720
N-(4-bromophenyl)-5-pyridin-2-yl-1,3,4-thiadiazol-2-amine
CID 13278231
N-butyl-5-(pyridin-2-yl)-1,3,4-thiadiazol-2-amine
CID 139033765
N-cyclohexyl-5-(pyridin-2-yl)-1,3,4-thiadiazol-2-amine
CID 139033771
N-(2-fluorophenyl)-5-(2-pyridin-2-ylethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 24244073

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-2-pyridinyl)methylsulfanyl]-N-propyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(5-bromo-2-pyridinyl)methylsulfanyl]-N-propyl-1,3,4-thiadiazol-2-amine (CID 119041692) is 5-[(5-bromo-2-pyridinyl)methylsulfanyl]-N-propyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(5-bromo-2-pyridinyl)methylsulfanyl]-N-propyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(5-bromo-2-pyridinyl)methylsulfanyl]-N-propyl-1,3,4-thiadiazol-2-amine is CCCNc1nnc(SCc2ccc(Br)cn2)s1.
What is the InChIKey of 5-[(5-bromo-2-pyridinyl)methylsulfanyl]-N-propyl-1,3,4-thiadiazol-2-amine?
The InChIKey is FXDDYDWYZFCNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4S2/c1-2-5-13-10-15-16-11(18-10)17-7-9-4-3-8(12)6-14-9/h3-4,6H,2,5,7H2,1H3,(H,13,15).
What are the key properties of 5-[(5-bromo-2-pyridinyl)methylsulfanyl]-N-propyl-1,3,4-thiadiazol-2-amine?
5-[(5-bromo-2-pyridinyl)methylsulfanyl]-N-propyl-1,3,4-thiadiazol-2-amine has a molecular weight of 345.29 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-2-pyridinyl)methylsulfanyl]-N-propyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 119041692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).