N-(5-bromo-3-phenylsulfanyl-2-pyridinyl)-3-propan-2-yl-1,2,4-thiadiazol-5-amine;hydrochloride

C16H16BrClN4S2 — CID 66995234

IUPACN-(5-bromo-3-phenylsulfanyl-2-pyridinyl)-3-propan-2-yl-1,2,4-thiadiazol-5-amine;hydrochloride
SMILESCC(C)c1nsc(Nc2ncc(Br)cc2Sc2ccccc2)n1.Cl
InChIInChI=1S/C16H15BrN4S2.ClH/c1-10(2)14-19-16(23-21-14)20-15-13(8-11(17)9-18-15)22-12-6-4-3-5-7-12;/h3-10H,1-2H3,(H,18,19,20,21);1H
InChIKeyCJOWJUBUMAEXNS-UHFFFAOYSA-N
MW443.82 g/mol
LogP6.14
Rot. Bonds5

About N-(5-bromo-3-phenylsulfanyl-2-pyridinyl)-3-propan-2-yl-1,2,4-thiadiazol-5-amine;hydrochloride

N-(5-bromo-3-phenylsulfanyl-2-pyridinyl)-3-propan-2-yl-1,2,4-thiadiazol-5-amine;hydrochloride (PubChem CID 66995234) has the molecular formula C16H16BrClN4S2 and a molecular weight of 443.82 g/mol. Its IUPAC name is N-(5-bromo-3-phenylsulfanyl-2-pyridinyl)-3-propan-2-yl-1,2,4-thiadiazol-5-amine;hydrochloride.

Molecular Properties

Compound NameN-(5-bromo-3-phenylsulfanyl-2-pyridinyl)-3-propan-2-yl-1,2,4-thiadiazol-5-amine;hydrochloride
PubChem CID66995234
Molecular FormulaC16H16BrClN4S2
Molecular Weight443.82 g/mol
Exact Mass441.97
IUPAC NameN-(5-bromo-3-phenylsulfanyl-2-pyridinyl)-3-propan-2-yl-1,2,4-thiadiazol-5-amine;hydrochloride
SMILESCC(C)c1nsc(Nc2ncc(Br)cc2Sc2ccccc2)n1.Cl
InChIInChI=1S/C16H15BrN4S2.ClH/c1-10(2)14-19-16(23-21-14)20-15-13(8-11(17)9-18-15)22-12-6-4-3-5-7-12;/h3-10H,1-2H3,(H,18,19,20,21);1H
InChIKeyCJOWJUBUMAEXNS-UHFFFAOYSA-N
XLogP6.14
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.82
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-3-phenylsulfanyl-2-pyridinyl)-3-propan-2-yl-1,2,4-thiadiazol-5-amine;hydrochloride?
The IUPAC name of N-(5-bromo-3-phenylsulfanyl-2-pyridinyl)-3-propan-2-yl-1,2,4-thiadiazol-5-amine;hydrochloride (CID 66995234) is N-(5-bromo-3-phenylsulfanyl-2-pyridinyl)-3-propan-2-yl-1,2,4-thiadiazol-5-amine;hydrochloride.
What is the SMILES notation for N-(5-bromo-3-phenylsulfanyl-2-pyridinyl)-3-propan-2-yl-1,2,4-thiadiazol-5-amine;hydrochloride?
The canonical SMILES for N-(5-bromo-3-phenylsulfanyl-2-pyridinyl)-3-propan-2-yl-1,2,4-thiadiazol-5-amine;hydrochloride is CC(C)c1nsc(Nc2ncc(Br)cc2Sc2ccccc2)n1.Cl.
What is the InChIKey of N-(5-bromo-3-phenylsulfanyl-2-pyridinyl)-3-propan-2-yl-1,2,4-thiadiazol-5-amine;hydrochloride?
The InChIKey is CJOWJUBUMAEXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4S2.ClH/c1-10(2)14-19-16(23-21-14)20-15-13(8-11(17)9-18-15)22-12-6-4-3-5-7-12;/h3-10H,1-2H3,(H,18,19,20,21);1H.
What are the key properties of N-(5-bromo-3-phenylsulfanyl-2-pyridinyl)-3-propan-2-yl-1,2,4-thiadiazol-5-amine;hydrochloride?
N-(5-bromo-3-phenylsulfanyl-2-pyridinyl)-3-propan-2-yl-1,2,4-thiadiazol-5-amine;hydrochloride has a molecular weight of 443.82 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-3-phenylsulfanyl-2-pyridinyl)-3-propan-2-yl-1,2,4-thiadiazol-5-amine;hydrochloride is sourced from PubChem (CID 66995234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).