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

C9H8ClN3S — CID 2725662

IUPACN-(4-chlorophenyl)-5-methyl-1,3,4-thiadiazol-2-amine
SMILESCc1nnc(Nc2ccc(Cl)cc2)s1
InChIInChI=1S/C9H8ClN3S/c1-6-12-13-9(14-6)11-8-4-2-7(10)3-5-8/h2-5H,1H3,(H,11,13)
InChIKeyLVBWORXHLYVCOL-UHFFFAOYSA-N
MW225.70 g/mol
LogP3.24
Rot. Bonds2

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

N-(4-chlorophenyl)-5-methyl-1,3,4-thiadiazol-2-amine (PubChem CID 2725662) has the molecular formula C9H8ClN3S and a molecular weight of 225.70 g/mol. Its IUPAC name is N-(4-chlorophenyl)-5-methyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(4-chlorophenyl)-5-methyl-1,3,4-thiadiazol-2-amine
PubChem CID2725662
Molecular FormulaC9H8ClN3S
Molecular Weight225.70 g/mol
Exact Mass225.01
IUPAC NameN-(4-chlorophenyl)-5-methyl-1,3,4-thiadiazol-2-amine
SMILESCc1nnc(Nc2ccc(Cl)cc2)s1
InChIInChI=1S/C9H8ClN3S/c1-6-12-13-9(14-6)11-8-4-2-7(10)3-5-8/h2-5H,1H3,(H,11,13)
InChIKeyLVBWORXHLYVCOL-UHFFFAOYSA-N
XLogP3.24
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.70
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-5-methyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(4-chlorophenyl)-5-methyl-1,3,4-thiadiazol-2-amine (CID 2725662) is N-(4-chlorophenyl)-5-methyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(4-chlorophenyl)-5-methyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(4-chlorophenyl)-5-methyl-1,3,4-thiadiazol-2-amine is Cc1nnc(Nc2ccc(Cl)cc2)s1.
What is the InChIKey of N-(4-chlorophenyl)-5-methyl-1,3,4-thiadiazol-2-amine?
The InChIKey is LVBWORXHLYVCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3S/c1-6-12-13-9(14-6)11-8-4-2-7(10)3-5-8/h2-5H,1H3,(H,11,13).
What are the key properties of N-(4-chlorophenyl)-5-methyl-1,3,4-thiadiazol-2-amine?
N-(4-chlorophenyl)-5-methyl-1,3,4-thiadiazol-2-amine has a molecular weight of 225.70 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-5-methyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 2725662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).