2-N-(4-chlorophenyl)-1,3,4-thiadiazole-2,5-diamine

C8H7ClN4S — CID 4220010

IUPAC2-N-(4-chlorophenyl)-1,3,4-thiadiazole-2,5-diamine
SMILESNc1nnc(Nc2ccc(Cl)cc2)s1
InChIInChI=1S/C8H7ClN4S/c9-5-1-3-6(4-2-5)11-8-13-12-7(10)14-8/h1-4H,(H2,10,12)(H,11,13)
InChIKeyNEIFCGOCRPXVJK-UHFFFAOYSA-N
MW226.69 g/mol
LogP2.52
Rot. Bonds2

About 2-N-(4-chlorophenyl)-1,3,4-thiadiazole-2,5-diamine

2-N-(4-chlorophenyl)-1,3,4-thiadiazole-2,5-diamine (PubChem CID 4220010) has the molecular formula C8H7ClN4S and a molecular weight of 226.69 g/mol. Its IUPAC name is 2-N-(4-chlorophenyl)-1,3,4-thiadiazole-2,5-diamine.

Molecular Properties

Compound Name2-N-(4-chlorophenyl)-1,3,4-thiadiazole-2,5-diamine
PubChem CID4220010
Molecular FormulaC8H7ClN4S
Molecular Weight226.69 g/mol
Exact Mass226.01
IUPAC Name2-N-(4-chlorophenyl)-1,3,4-thiadiazole-2,5-diamine
SMILESNc1nnc(Nc2ccc(Cl)cc2)s1
InChIInChI=1S/C8H7ClN4S/c9-5-1-3-6(4-2-5)11-8-13-12-7(10)14-8/h1-4H,(H2,10,12)(H,11,13)
InChIKeyNEIFCGOCRPXVJK-UHFFFAOYSA-N
XLogP2.52
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.69
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-chlorophenyl)-1,3,4-thiadiazole-2,5-diamine?
The IUPAC name of 2-N-(4-chlorophenyl)-1,3,4-thiadiazole-2,5-diamine (CID 4220010) is 2-N-(4-chlorophenyl)-1,3,4-thiadiazole-2,5-diamine.
What is the SMILES notation for 2-N-(4-chlorophenyl)-1,3,4-thiadiazole-2,5-diamine?
The canonical SMILES for 2-N-(4-chlorophenyl)-1,3,4-thiadiazole-2,5-diamine is Nc1nnc(Nc2ccc(Cl)cc2)s1.
What is the InChIKey of 2-N-(4-chlorophenyl)-1,3,4-thiadiazole-2,5-diamine?
The InChIKey is NEIFCGOCRPXVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN4S/c9-5-1-3-6(4-2-5)11-8-13-12-7(10)14-8/h1-4H,(H2,10,12)(H,11,13).
What are the key properties of 2-N-(4-chlorophenyl)-1,3,4-thiadiazole-2,5-diamine?
2-N-(4-chlorophenyl)-1,3,4-thiadiazole-2,5-diamine has a molecular weight of 226.69 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-chlorophenyl)-1,3,4-thiadiazole-2,5-diamine is sourced from PubChem (CID 4220010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).