3-[5-(3-chloro-4-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine

C11H14ClN3S2 — CID 103406729

IUPAC3-[5-(3-chloro-4-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine
SMILESCNCCCc1nnc(-c2scc(C)c2Cl)s1
InChIInChI=1S/C11H14ClN3S2/c1-7-6-16-10(9(7)12)11-15-14-8(17-11)4-3-5-13-2/h6,13H,3-5H2,1-2H3
InChIKeyWGJQLYIZKBKLMD-UHFFFAOYSA-N
MW287.84 g/mol
LogP3.38
Rot. Bonds5

About 3-[5-(3-chloro-4-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine

3-[5-(3-chloro-4-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine (PubChem CID 103406729) has the molecular formula C11H14ClN3S2 and a molecular weight of 287.84 g/mol. Its IUPAC name is 3-[5-(3-chloro-4-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[5-(3-chloro-4-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine
PubChem CID103406729
Molecular FormulaC11H14ClN3S2
Molecular Weight287.84 g/mol
Exact Mass287.03
IUPAC Name3-[5-(3-chloro-4-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine
SMILESCNCCCc1nnc(-c2scc(C)c2Cl)s1
InChIInChI=1S/C11H14ClN3S2/c1-7-6-16-10(9(7)12)11-15-14-8(17-11)4-3-5-13-2/h6,13H,3-5H2,1-2H3
InChIKeyWGJQLYIZKBKLMD-UHFFFAOYSA-N
XLogP3.38
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.84
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(3-chloro-4-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine
CID 103406787
2-(chloromethyl)-5-(3-chloro-4-methylthiophen-2-yl)-1,3,4-thiadiazole
CID 103406706
2-[5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine
CID 82818703
N-[3-[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine
CID 81448764
N-[3-[5-(4-methylthiophen-3-yl)-1,3,4-thiadiazol-2-yl]propyl]cyclopropanamine
CID 79819466
N-methyl-2-[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 106754424
3-[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine
CID 81461172
N-[3-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine
CID 81480568
2-[5-(2-bromo-4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine
CID 114025393
3-[5-(3-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 107101157
3-[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)propan-1-amine
CID 81448876
4-chloro-3-[5-[3-(propylamino)propyl]-1,3,4-thiadiazol-2-yl]phenol
CID 106503504

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-chloro-4-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine?
The IUPAC name of 3-[5-(3-chloro-4-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine (CID 103406729) is 3-[5-(3-chloro-4-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[5-(3-chloro-4-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[5-(3-chloro-4-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine is CNCCCc1nnc(-c2scc(C)c2Cl)s1.
What is the InChIKey of 3-[5-(3-chloro-4-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine?
The InChIKey is WGJQLYIZKBKLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3S2/c1-7-6-16-10(9(7)12)11-15-14-8(17-11)4-3-5-13-2/h6,13H,3-5H2,1-2H3.
What are the key properties of 3-[5-(3-chloro-4-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine?
3-[5-(3-chloro-4-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine has a molecular weight of 287.84 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-chloro-4-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 103406729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).