N-tert-butyl-5-[(5-chloroquinolin-8-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine

C16H17ClN4S2 — CID 38875997

IUPACN-tert-butyl-5-[(5-chloroquinolin-8-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCC(C)(C)Nc1nnc(SCc2ccc(Cl)c3cccnc23)s1
InChIInChI=1S/C16H17ClN4S2/c1-16(2,3)19-14-20-21-15(23-14)22-9-10-6-7-12(17)11-5-4-8-18-13(10)11/h4-8H,9H2,1-3H3,(H,19,20)
InChIKeyJLFLQLKUPBQFMJ-UHFFFAOYSA-N
MW364.93 g/mol
LogP5.24
Rot. Bonds4

About N-tert-butyl-5-[(5-chloroquinolin-8-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine

N-tert-butyl-5-[(5-chloroquinolin-8-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 38875997) has the molecular formula C16H17ClN4S2 and a molecular weight of 364.93 g/mol. Its IUPAC name is N-tert-butyl-5-[(5-chloroquinolin-8-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-tert-butyl-5-[(5-chloroquinolin-8-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID38875997
Molecular FormulaC16H17ClN4S2
Molecular Weight364.93 g/mol
Exact Mass364.06
IUPAC NameN-tert-butyl-5-[(5-chloroquinolin-8-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCC(C)(C)Nc1nnc(SCc2ccc(Cl)c3cccnc23)s1
InChIInChI=1S/C16H17ClN4S2/c1-16(2,3)19-14-20-21-15(23-14)22-9-10-6-7-12(17)11-5-4-8-18-13(10)11/h4-8H,9H2,1-3H3,(H,19,20)
InChIKeyJLFLQLKUPBQFMJ-UHFFFAOYSA-N
XLogP5.24
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.93
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(5-chloroquinolin-8-yl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione
CID 38870322
N-tert-butyl-5-pyrimidin-2-ylsulfanyl-1,3,4-thiadiazol-2-amine
CID 18142364
(5-chloroquinolin-8-yl)methylhydrazine
CID 112617928
3-[(5-chloroquinolin-8-yl)methylamino]-2,2-dimethylpropanamide
CID 103765788
2-[(5-chloroquinolin-8-yl)methylsulfanyl]-N-propan-2-ylacetamide
CID 75416683
3-[(5-chloroquinolin-8-yl)methylamino]-3-methylbutanamide
CID 104580103
1-[(5-chloroquinolin-8-yl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[4,3-a]quinoline
CID 38869896
2-[(2-chloro-3-pyridinyl)methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole
CID 47092938
(2R)-N-[(5-chloroquinolin-8-yl)methyl]-1,1,1-trifluoro-2-methylbutan-2-amine
CID 95785918
N-[(2-chlorophenyl)methyl]-5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 110826573
N-[3-[3-[(5-chloroquinolin-8-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]phenyl]acetamide
CID 55685166
2-[(5-chloroquinolin-8-yl)methylsulfanyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole
CID 38871783

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-[(5-chloroquinolin-8-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-tert-butyl-5-[(5-chloroquinolin-8-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 38875997) is N-tert-butyl-5-[(5-chloroquinolin-8-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-tert-butyl-5-[(5-chloroquinolin-8-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-tert-butyl-5-[(5-chloroquinolin-8-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine is CC(C)(C)Nc1nnc(SCc2ccc(Cl)c3cccnc23)s1.
What is the InChIKey of N-tert-butyl-5-[(5-chloroquinolin-8-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is JLFLQLKUPBQFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4S2/c1-16(2,3)19-14-20-21-15(23-14)22-9-10-6-7-12(17)11-5-4-8-18-13(10)11/h4-8H,9H2,1-3H3,(H,19,20).
What are the key properties of N-tert-butyl-5-[(5-chloroquinolin-8-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
N-tert-butyl-5-[(5-chloroquinolin-8-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 364.93 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-[(5-chloroquinolin-8-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 38875997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).