N-[[4-(2,4-dichloro-5-fluorophenyl)thiadiazol-5-yl]methyl]cyclopropanamine

C12H10Cl2FN3S — CID 65209348

IUPACN-[[4-(2,4-dichloro-5-fluorophenyl)thiadiazol-5-yl]methyl]cyclopropanamine
SMILESFc1cc(-c2nnsc2CNC2CC2)c(Cl)cc1Cl
InChIInChI=1S/C12H10Cl2FN3S/c13-8-4-9(14)10(15)3-7(8)12-11(19-18-17-12)5-16-6-1-2-6/h3-4,6,16H,1-2,5H2
InChIKeyZDCDESSHJQQYTH-UHFFFAOYSA-N
MW318.20 g/mol
LogP3.90
Rot. Bonds4

About N-[[4-(2,4-dichloro-5-fluorophenyl)thiadiazol-5-yl]methyl]cyclopropanamine

N-[[4-(2,4-dichloro-5-fluorophenyl)thiadiazol-5-yl]methyl]cyclopropanamine (PubChem CID 65209348) has the molecular formula C12H10Cl2FN3S and a molecular weight of 318.20 g/mol. Its IUPAC name is N-[[4-(2,4-dichloro-5-fluorophenyl)thiadiazol-5-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[4-(2,4-dichloro-5-fluorophenyl)thiadiazol-5-yl]methyl]cyclopropanamine
PubChem CID65209348
Molecular FormulaC12H10Cl2FN3S
Molecular Weight318.20 g/mol
Exact Mass317.00
IUPAC NameN-[[4-(2,4-dichloro-5-fluorophenyl)thiadiazol-5-yl]methyl]cyclopropanamine
SMILESFc1cc(-c2nnsc2CNC2CC2)c(Cl)cc1Cl
InChIInChI=1S/C12H10Cl2FN3S/c13-8-4-9(14)10(15)3-7(8)12-11(19-18-17-12)5-16-6-1-2-6/h3-4,6,16H,1-2,5H2
InChIKeyZDCDESSHJQQYTH-UHFFFAOYSA-N
XLogP3.90
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,4-dichloro-5-fluorophenyl)thiadiazol-5-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[4-(2,4-dichloro-5-fluorophenyl)thiadiazol-5-yl]methyl]cyclopropanamine (CID 65209348) is N-[[4-(2,4-dichloro-5-fluorophenyl)thiadiazol-5-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[4-(2,4-dichloro-5-fluorophenyl)thiadiazol-5-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[4-(2,4-dichloro-5-fluorophenyl)thiadiazol-5-yl]methyl]cyclopropanamine is Fc1cc(-c2nnsc2CNC2CC2)c(Cl)cc1Cl.
What is the InChIKey of N-[[4-(2,4-dichloro-5-fluorophenyl)thiadiazol-5-yl]methyl]cyclopropanamine?
The InChIKey is ZDCDESSHJQQYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2FN3S/c13-8-4-9(14)10(15)3-7(8)12-11(19-18-17-12)5-16-6-1-2-6/h3-4,6,16H,1-2,5H2.
What are the key properties of N-[[4-(2,4-dichloro-5-fluorophenyl)thiadiazol-5-yl]methyl]cyclopropanamine?
N-[[4-(2,4-dichloro-5-fluorophenyl)thiadiazol-5-yl]methyl]cyclopropanamine has a molecular weight of 318.20 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,4-dichloro-5-fluorophenyl)thiadiazol-5-yl]methyl]cyclopropanamine is sourced from PubChem (CID 65209348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).