N-benzyl-5-(4-chlorophenyl)-1,3,4-thiadiazol-2-amine

C15H12ClN3S — CID 6502470

IUPACN-benzyl-5-(4-chlorophenyl)-1,3,4-thiadiazol-2-amine
SMILESClc1ccc(-c2nnc(NCc3ccccc3)s2)cc1
InChIInChI=1S/C15H12ClN3S/c16-13-8-6-12(7-9-13)14-18-19-15(20-14)17-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,17,19)
InChIKeyIVMNJUCRUOBXPF-UHFFFAOYSA-N
MW301.80 g/mol
LogP4.47
Rot. Bonds4

About N-benzyl-5-(4-chlorophenyl)-1,3,4-thiadiazol-2-amine

N-benzyl-5-(4-chlorophenyl)-1,3,4-thiadiazol-2-amine (PubChem CID 6502470) has the molecular formula C15H12ClN3S and a molecular weight of 301.80 g/mol. Its IUPAC name is N-benzyl-5-(4-chlorophenyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-benzyl-5-(4-chlorophenyl)-1,3,4-thiadiazol-2-amine
PubChem CID6502470
Molecular FormulaC15H12ClN3S
Molecular Weight301.80 g/mol
Exact Mass301.04
IUPAC NameN-benzyl-5-(4-chlorophenyl)-1,3,4-thiadiazol-2-amine
SMILESClc1ccc(-c2nnc(NCc3ccccc3)s2)cc1
InChIInChI=1S/C15H12ClN3S/c16-13-8-6-12(7-9-13)14-18-19-15(20-14)17-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,17,19)
InChIKeyIVMNJUCRUOBXPF-UHFFFAOYSA-N
XLogP4.47
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-(4-chlorophenyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-benzyl-5-(4-chlorophenyl)-1,3,4-thiadiazol-2-amine (CID 6502470) is N-benzyl-5-(4-chlorophenyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-benzyl-5-(4-chlorophenyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-benzyl-5-(4-chlorophenyl)-1,3,4-thiadiazol-2-amine is Clc1ccc(-c2nnc(NCc3ccccc3)s2)cc1.
What is the InChIKey of N-benzyl-5-(4-chlorophenyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is IVMNJUCRUOBXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3S/c16-13-8-6-12(7-9-13)14-18-19-15(20-14)17-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,17,19).
What are the key properties of N-benzyl-5-(4-chlorophenyl)-1,3,4-thiadiazol-2-amine?
N-benzyl-5-(4-chlorophenyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 301.80 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-(4-chlorophenyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 6502470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).