3-[5-(3-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine

C15H20ClN3S — CID 107101157

IUPAC3-[5-(3-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine
SMILESCc1c(Cl)cccc1-c1nnc(CCCNC(C)C)s1
InChIInChI=1S/C15H20ClN3S/c1-10(2)17-9-5-8-14-18-19-15(20-14)12-6-4-7-13(16)11(12)3/h4,6-7,10,17H,5,8-9H2,1-3H3
InChIKeyDWUNAPJBHOTIIQ-UHFFFAOYSA-N
MW309.87 g/mol
LogP4.10
Rot. Bonds6

About 3-[5-(3-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine

3-[5-(3-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine (PubChem CID 107101157) has the molecular formula C15H20ClN3S and a molecular weight of 309.87 g/mol. Its IUPAC name is 3-[5-(3-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-[5-(3-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine
PubChem CID107101157
Molecular FormulaC15H20ClN3S
Molecular Weight309.87 g/mol
Exact Mass309.11
IUPAC Name3-[5-(3-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine
SMILESCc1c(Cl)cccc1-c1nnc(CCCNC(C)C)s1
InChIInChI=1S/C15H20ClN3S/c1-10(2)17-9-5-8-14-18-19-15(20-14)12-6-4-7-13(16)11(12)3/h4,6-7,10,17H,5,8-9H2,1-3H3
InChIKeyDWUNAPJBHOTIIQ-UHFFFAOYSA-N
XLogP4.10
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.87
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-[5-[3-(propan-2-ylamino)propyl]-1,3,4-thiadiazol-2-yl]phenol
CID 82830189
3-[5-(3,6-dimethylpyridazin-4-yl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 104672993
N-[3-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine
CID 81480568
N-[[5-(3-chloro-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 81263084
1-[5-(3-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 107101149
N-[3-[5-(3-chloro-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-2-amine
CID 81252219
N-[3-[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine
CID 81448764
3-[5-(3-chloropropyl)-1,3,4-thiadiazol-2-yl]-2-methylphenol
CID 82830840
N-[2-(5-quinoxalin-5-yl-1,3,4-thiadiazol-2-yl)ethyl]propan-2-amine
CID 104615846
3-[5-[3-(2-methoxyethylamino)propyl]-1,3,4-thiadiazol-2-yl]-2-methylphenol
CID 82811298
2-(3-chloro-2-fluorophenyl)-5-(3-chloropropyl)-1,3,4-thiadiazole
CID 81262237
3-[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine
CID 81461172

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-[5-(3-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine (CID 107101157) is 3-[5-(3-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-[5-(3-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-[5-(3-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine is Cc1c(Cl)cccc1-c1nnc(CCCNC(C)C)s1.
What is the InChIKey of 3-[5-(3-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine?
The InChIKey is DWUNAPJBHOTIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3S/c1-10(2)17-9-5-8-14-18-19-15(20-14)12-6-4-7-13(16)11(12)3/h4,6-7,10,17H,5,8-9H2,1-3H3.
What are the key properties of 3-[5-(3-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine?
3-[5-(3-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine has a molecular weight of 309.87 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 107101157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).