N-[5-chloro-4-(chloromethyl)-2-fluorophenyl]sulfanyl-1,2,4-thiadiazol-5-amine

C9H6Cl2FN3S2 — CID 145181819

IUPACN-[5-chloro-4-(chloromethyl)-2-fluorophenyl]sulfanyl-1,2,4-thiadiazol-5-amine
SMILESFc1cc(CCl)c(Cl)cc1SNc1ncns1
InChIInChI=1S/C9H6Cl2FN3S2/c10-3-5-1-7(12)8(2-6(5)11)16-15-9-13-4-14-17-9/h1-2,4H,3H2,(H,13,14,15)
InChIKeyVSJFNTZNVUBITK-UHFFFAOYSA-N
MW310.21 g/mol
LogP4.19
Rot. Bonds4

About N-[5-chloro-4-(chloromethyl)-2-fluorophenyl]sulfanyl-1,2,4-thiadiazol-5-amine

N-[5-chloro-4-(chloromethyl)-2-fluorophenyl]sulfanyl-1,2,4-thiadiazol-5-amine (PubChem CID 145181819) has the molecular formula C9H6Cl2FN3S2 and a molecular weight of 310.21 g/mol. Its IUPAC name is N-[5-chloro-4-(chloromethyl)-2-fluorophenyl]sulfanyl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[5-chloro-4-(chloromethyl)-2-fluorophenyl]sulfanyl-1,2,4-thiadiazol-5-amine
PubChem CID145181819
Molecular FormulaC9H6Cl2FN3S2
Molecular Weight310.21 g/mol
Exact Mass308.94
IUPAC NameN-[5-chloro-4-(chloromethyl)-2-fluorophenyl]sulfanyl-1,2,4-thiadiazol-5-amine
SMILESFc1cc(CCl)c(Cl)cc1SNc1ncns1
InChIInChI=1S/C9H6Cl2FN3S2/c10-3-5-1-7(12)8(2-6(5)11)16-15-9-13-4-14-17-9/h1-2,4H,3H2,(H,13,14,15)
InChIKeyVSJFNTZNVUBITK-UHFFFAOYSA-N
XLogP4.19
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.21
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-(chloromethyl)-2-fluorophenyl]sulfanyl-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[5-chloro-4-(chloromethyl)-2-fluorophenyl]sulfanyl-1,2,4-thiadiazol-5-amine (CID 145181819) is N-[5-chloro-4-(chloromethyl)-2-fluorophenyl]sulfanyl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[5-chloro-4-(chloromethyl)-2-fluorophenyl]sulfanyl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[5-chloro-4-(chloromethyl)-2-fluorophenyl]sulfanyl-1,2,4-thiadiazol-5-amine is Fc1cc(CCl)c(Cl)cc1SNc1ncns1.
What is the InChIKey of N-[5-chloro-4-(chloromethyl)-2-fluorophenyl]sulfanyl-1,2,4-thiadiazol-5-amine?
The InChIKey is VSJFNTZNVUBITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2FN3S2/c10-3-5-1-7(12)8(2-6(5)11)16-15-9-13-4-14-17-9/h1-2,4H,3H2,(H,13,14,15).
What are the key properties of N-[5-chloro-4-(chloromethyl)-2-fluorophenyl]sulfanyl-1,2,4-thiadiazol-5-amine?
N-[5-chloro-4-(chloromethyl)-2-fluorophenyl]sulfanyl-1,2,4-thiadiazol-5-amine has a molecular weight of 310.21 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-(chloromethyl)-2-fluorophenyl]sulfanyl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 145181819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).