N-(4-chlorophenyl)-4-methyl-5-methylsulfanyl-1,3,4-thiadiazol-4-ium-2-amine tetrafluoroborate

C10H11BClF4N3S2 — CID 14472461

IUPACN-(4-chlorophenyl)-4-methyl-5-methylsulfanyl-1,3,4-thiadiazol-4-ium-2-amine tetrafluoroborate
SMILESCSc1sc(Nc2ccc(Cl)cc2)n[n+]1C.F[B-](F)(F)F
InChIInChI=1S/C10H11ClN3S2.BF4/c1-14-10(15-2)16-9(13-14)12-8-5-3-7(11)4-6-8;2-1(3,4)5/h3-6H,1-2H3,(H,12,13);/q+1;-1
InChIKeyYBXISYRPEWNJAH-UHFFFAOYSA-N
MW359.61 g/mol
LogP4.39
Rot. Bonds3

About N-(4-chlorophenyl)-4-methyl-5-methylsulfanyl-1,3,4-thiadiazol-4-ium-2-amine tetrafluoroborate

N-(4-chlorophenyl)-4-methyl-5-methylsulfanyl-1,3,4-thiadiazol-4-ium-2-amine tetrafluoroborate (PubChem CID 14472461) has the molecular formula C10H11BClF4N3S2 and a molecular weight of 359.61 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-methyl-5-methylsulfanyl-1,3,4-thiadiazol-4-ium-2-amine tetrafluoroborate.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-methyl-5-methylsulfanyl-1,3,4-thiadiazol-4-ium-2-amine tetrafluoroborate
PubChem CID14472461
Molecular FormulaC10H11BClF4N3S2
Molecular Weight359.61 g/mol
Exact Mass359.01
IUPAC NameN-(4-chlorophenyl)-4-methyl-5-methylsulfanyl-1,3,4-thiadiazol-4-ium-2-amine tetrafluoroborate
SMILESCSc1sc(Nc2ccc(Cl)cc2)n[n+]1C.F[B-](F)(F)F
InChIInChI=1S/C10H11ClN3S2.BF4/c1-14-10(15-2)16-9(13-14)12-8-5-3-7(11)4-6-8;2-1(3,4)5/h3-6H,1-2H3,(H,12,13);/q+1;-1
InChIKeyYBXISYRPEWNJAH-UHFFFAOYSA-N
XLogP4.39
TPSA28.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.61
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(2,4-dichlorophenyl)-5-methylsulfanyl-1,3,4-thiadiazol-2-amine
CID 2732438
4-methyl-5-methylsulfanyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine tetrafluoroborate
CID 14472459
2-(3-Chlorophenylamino)-5-(2-butyldisulfanyl)-1,3,4-thiadiazole
CID 141480179
2-(3-Chlorophenylamino)-5-(i-butyldisulfanyl)-1,3,4-thiadiazole
CID 141480184
5-N-(4-chlorophenyl)-2-N,2-N-dimethyl-1,3,4-thiadiazole-2,5-diamine
CID 139217768
2-(4-Chlorophenylamino)-5-(i-butyldisulfanyl)-1,3,4-thiadiazole
CID 164576194
2-(4-Chlorophenylamino)-5-(n-butyldisulfanyl)-1,3,4-thiadiazole
CID 164576197
1-(3-Chloro-4-fluorophenyl)-3-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)thiourea
CID 21008671
N-(4-chlorophenyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 134095853
N2-(4-Chlorophenyl)-1,3,4-thiadiazole-2,5-diamine
CID 4220010
N-(3-chlorophenyl)-5-propylsulfanyl-1,3,4-thiadiazol-2-amine
CID 8675422
N-(3-chlorophenyl)-5-methylsulfanyl-1,3,4-thiadiazol-2-amine
CID 8675423

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-methyl-5-methylsulfanyl-1,3,4-thiadiazol-4-ium-2-amine tetrafluoroborate?
The IUPAC name of N-(4-chlorophenyl)-4-methyl-5-methylsulfanyl-1,3,4-thiadiazol-4-ium-2-amine tetrafluoroborate (CID 14472461) is N-(4-chlorophenyl)-4-methyl-5-methylsulfanyl-1,3,4-thiadiazol-4-ium-2-amine tetrafluoroborate.
What is the SMILES notation for N-(4-chlorophenyl)-4-methyl-5-methylsulfanyl-1,3,4-thiadiazol-4-ium-2-amine tetrafluoroborate?
The canonical SMILES for N-(4-chlorophenyl)-4-methyl-5-methylsulfanyl-1,3,4-thiadiazol-4-ium-2-amine tetrafluoroborate is CSc1sc(Nc2ccc(Cl)cc2)n[n+]1C.F[B-](F)(F)F.
What is the InChIKey of N-(4-chlorophenyl)-4-methyl-5-methylsulfanyl-1,3,4-thiadiazol-4-ium-2-amine tetrafluoroborate?
The InChIKey is YBXISYRPEWNJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN3S2.BF4/c1-14-10(15-2)16-9(13-14)12-8-5-3-7(11)4-6-8;2-1(3,4)5/h3-6H,1-2H3,(H,12,13);/q+1;-1.
What are the key properties of N-(4-chlorophenyl)-4-methyl-5-methylsulfanyl-1,3,4-thiadiazol-4-ium-2-amine tetrafluoroborate?
N-(4-chlorophenyl)-4-methyl-5-methylsulfanyl-1,3,4-thiadiazol-4-ium-2-amine tetrafluoroborate has a molecular weight of 359.61 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-methyl-5-methylsulfanyl-1,3,4-thiadiazol-4-ium-2-amine tetrafluoroborate is sourced from PubChem (CID 14472461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).