N-[5-chloro-2-fluoro-4-(1,2,3,4-tetrahydroisoquinolin-8-ylmethoxy)phenyl]sulfanyl-1,3,4-thiadiazol-2-amine

C18H16ClFN4OS2 — CID 145181835

IUPACN-[5-chloro-2-fluoro-4-(1,2,3,4-tetrahydroisoquinolin-8-ylmethoxy)phenyl]sulfanyl-1,3,4-thiadiazol-2-amine
SMILESFc1cc(OCc2cccc3c2CNCC3)c(Cl)cc1SNc1nncs1
InChIInChI=1S/C18H16ClFN4OS2/c19-14-6-17(27-24-18-23-22-10-26-18)15(20)7-16(14)25-9-12-3-1-2-11-4-5-21-8-13(11)12/h1-3,6-7,10,21H,4-5,8-9H2,(H,23,24)
InChIKeyWNKJENNIBNMMFZ-UHFFFAOYSA-N
MW422.94 g/mol
LogP4.67
Rot. Bonds6

About N-[5-chloro-2-fluoro-4-(1,2,3,4-tetrahydroisoquinolin-8-ylmethoxy)phenyl]sulfanyl-1,3,4-thiadiazol-2-amine

N-[5-chloro-2-fluoro-4-(1,2,3,4-tetrahydroisoquinolin-8-ylmethoxy)phenyl]sulfanyl-1,3,4-thiadiazol-2-amine (PubChem CID 145181835) has the molecular formula C18H16ClFN4OS2 and a molecular weight of 422.94 g/mol. Its IUPAC name is N-[5-chloro-2-fluoro-4-(1,2,3,4-tetrahydroisoquinolin-8-ylmethoxy)phenyl]sulfanyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[5-chloro-2-fluoro-4-(1,2,3,4-tetrahydroisoquinolin-8-ylmethoxy)phenyl]sulfanyl-1,3,4-thiadiazol-2-amine
PubChem CID145181835
Molecular FormulaC18H16ClFN4OS2
Molecular Weight422.94 g/mol
Exact Mass422.04
IUPAC NameN-[5-chloro-2-fluoro-4-(1,2,3,4-tetrahydroisoquinolin-8-ylmethoxy)phenyl]sulfanyl-1,3,4-thiadiazol-2-amine
SMILESFc1cc(OCc2cccc3c2CNCC3)c(Cl)cc1SNc1nncs1
InChIInChI=1S/C18H16ClFN4OS2/c19-14-6-17(27-24-18-23-22-10-26-18)15(20)7-16(14)25-9-12-3-1-2-11-4-5-21-8-13(11)12/h1-3,6-7,10,21H,4-5,8-9H2,(H,23,24)
InChIKeyWNKJENNIBNMMFZ-UHFFFAOYSA-N
XLogP4.67
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.94
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[5-chloro-2-fluoro-4-(1,2,3,4-tetrahydroisoquinolin-5-yloxy)phenyl]sulfanyl-1,3,4-thiadiazol-2-amine
CID 145181904
8-[(4-chlorophenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 115104127
N-[5-chloro-4-[(2,6-difluorophenyl)methoxy]-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine
CID 134602301
N-[5-chloro-2-fluoro-4-[(2-fluorophenyl)methoxy]phenyl]sulfanyl-1,3-thiazol-4-amine
CID 134602275
N-[5-chloro-4-[(3,4-dichlorophenyl)methoxy]-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine
CID 134602007
8-(propan-2-yloxymethyl)-1,2,3,4-tetrahydroisoquinoline
CID 106780643
8-chloro-1,2,3,4-tetrahydroisoquinoline
CID 12595071
8-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 106777742
8-fluoro-1,2,3,4-tetrahydroisoquinoline;hydrochloride
CID 45074043
8-(propan-2-ylsulfanylmethyl)-1,2,3,4-tetrahydroisoquinoline
CID 115104136
8-[(4-fluoro-2-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 106781538
1,4-dichloro-2-[(2,3-difluorophenyl)methoxy]benzene
CID 78915283

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-fluoro-4-(1,2,3,4-tetrahydroisoquinolin-8-ylmethoxy)phenyl]sulfanyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[5-chloro-2-fluoro-4-(1,2,3,4-tetrahydroisoquinolin-8-ylmethoxy)phenyl]sulfanyl-1,3,4-thiadiazol-2-amine (CID 145181835) is N-[5-chloro-2-fluoro-4-(1,2,3,4-tetrahydroisoquinolin-8-ylmethoxy)phenyl]sulfanyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[5-chloro-2-fluoro-4-(1,2,3,4-tetrahydroisoquinolin-8-ylmethoxy)phenyl]sulfanyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[5-chloro-2-fluoro-4-(1,2,3,4-tetrahydroisoquinolin-8-ylmethoxy)phenyl]sulfanyl-1,3,4-thiadiazol-2-amine is Fc1cc(OCc2cccc3c2CNCC3)c(Cl)cc1SNc1nncs1.
What is the InChIKey of N-[5-chloro-2-fluoro-4-(1,2,3,4-tetrahydroisoquinolin-8-ylmethoxy)phenyl]sulfanyl-1,3,4-thiadiazol-2-amine?
The InChIKey is WNKJENNIBNMMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4OS2/c19-14-6-17(27-24-18-23-22-10-26-18)15(20)7-16(14)25-9-12-3-1-2-11-4-5-21-8-13(11)12/h1-3,6-7,10,21H,4-5,8-9H2,(H,23,24).
What are the key properties of N-[5-chloro-2-fluoro-4-(1,2,3,4-tetrahydroisoquinolin-8-ylmethoxy)phenyl]sulfanyl-1,3,4-thiadiazol-2-amine?
N-[5-chloro-2-fluoro-4-(1,2,3,4-tetrahydroisoquinolin-8-ylmethoxy)phenyl]sulfanyl-1,3,4-thiadiazol-2-amine has a molecular weight of 422.94 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-fluoro-4-(1,2,3,4-tetrahydroisoquinolin-8-ylmethoxy)phenyl]sulfanyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 145181835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).