5-(chloromethyl)-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide

C12H12ClN3OS — CID 39869937

IUPAC5-(chloromethyl)-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCCc1ccc(NC(=O)c2nnc(CCl)s2)cc1
InChIInChI=1S/C12H12ClN3OS/c1-2-8-3-5-9(6-4-8)14-11(17)12-16-15-10(7-13)18-12/h3-6H,2,7H2,1H3,(H,14,17)
InChIKeyIGHYJZJMLYBGKS-UHFFFAOYSA-N
MW281.77 g/mol
LogP3.09
Rot. Bonds4

About 5-(chloromethyl)-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide

5-(chloromethyl)-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 39869937) has the molecular formula C12H12ClN3OS and a molecular weight of 281.77 g/mol. Its IUPAC name is 5-(chloromethyl)-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-(chloromethyl)-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID39869937
Molecular FormulaC12H12ClN3OS
Molecular Weight281.77 g/mol
Exact Mass281.04
IUPAC Name5-(chloromethyl)-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCCc1ccc(NC(=O)c2nnc(CCl)s2)cc1
InChIInChI=1S/C12H12ClN3OS/c1-2-8-3-5-9(6-4-8)14-11(17)12-16-15-10(7-13)18-12/h3-6H,2,7H2,1H3,(H,14,17)
InChIKeyIGHYJZJMLYBGKS-UHFFFAOYSA-N
XLogP3.09
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 ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[[ethyl(2-hydroxyethyl)amino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 37099139
5-[3-(4-ethylanilino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 22579287
[5-[(4-ethylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 5-chloro-2-fluorobenzoate
CID 55665710
5-[[3-(4-chlorophenyl)pentan-3-ylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 56526696
N-(4-ethylphenyl)-5-[[(2-hydroxy-2-methylpropyl)-propan-2-ylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 71850478
5-[[(4-cyanophenyl)methyl-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 86983847
5-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 36933562
5-[[2-(2-chlorophenoxy)ethyl-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46444099
N-(4-ethylphenyl)-5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 36931724
N-(4-ethylphenyl)-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 112822859
N-[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]-5-ethyl-1,3,4-thiadiazole-2-carboxamide
CID 92870190
N-(4-ethylphenyl)-5-[(4-methyl-2,3-dihydropyrido[2,3-b]pyrazin-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 75393902

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-(chloromethyl)-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide (CID 39869937) is 5-(chloromethyl)-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-(chloromethyl)-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-(chloromethyl)-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide is CCc1ccc(NC(=O)c2nnc(CCl)s2)cc1.
What is the InChIKey of 5-(chloromethyl)-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is IGHYJZJMLYBGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3OS/c1-2-8-3-5-9(6-4-8)14-11(17)12-16-15-10(7-13)18-12/h3-6H,2,7H2,1H3,(H,14,17).
What are the key properties of 5-(chloromethyl)-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide?
5-(chloromethyl)-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 281.77 g/mol, XLogP of 3.09, 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-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 39869937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).