5-(chloromethyl)-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide

C12H12ClN3OS — CID 28818910

IUPAC5-(chloromethyl)-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(CNC(=O)c2nnc(CCl)s2)cc1
InChIInChI=1S/C12H12ClN3OS/c1-8-2-4-9(5-3-8)7-14-11(17)12-16-15-10(6-13)18-12/h2-5H,6-7H2,1H3,(H,14,17)
InChIKeyLWKPWOKNZHXRJR-UHFFFAOYSA-N
MW281.77 g/mol
LogP2.52
Rot. Bonds4

About 5-(chloromethyl)-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide

5-(chloromethyl)-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 28818910) has the molecular formula C12H12ClN3OS and a molecular weight of 281.77 g/mol. Its IUPAC name is 5-(chloromethyl)-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-(chloromethyl)-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID28818910
Molecular FormulaC12H12ClN3OS
Molecular Weight281.77 g/mol
Exact Mass281.04
IUPAC Name5-(chloromethyl)-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(CNC(=O)c2nnc(CCl)s2)cc1
InChIInChI=1S/C12H12ClN3OS/c1-8-2-4-9(5-3-8)7-14-11(17)12-16-15-10(6-13)18-12/h2-5H,6-7H2,1H3,(H,14,17)
InChIKeyLWKPWOKNZHXRJR-UHFFFAOYSA-N
XLogP2.52
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.77
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-(chloromethyl)-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (CID 28818910) is 5-(chloromethyl)-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-(chloromethyl)-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-(chloromethyl)-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(CNC(=O)c2nnc(CCl)s2)cc1.
What is the InChIKey of 5-(chloromethyl)-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is LWKPWOKNZHXRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3OS/c1-8-2-4-9(5-3-8)7-14-11(17)12-16-15-10(6-13)18-12/h2-5H,6-7H2,1H3,(H,14,17).
What are the key properties of 5-(chloromethyl)-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
5-(chloromethyl)-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 281.77 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 28818910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).