5-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]-N-methyl-1,3,4-thiadiazol-2-amine

C13H17ClN4S — CID 80607260

IUPAC5-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]-N-methyl-1,3,4-thiadiazol-2-amine
SMILESCNc1nnc(CN(C)C(C)c2cccc(Cl)c2)s1
InChIInChI=1S/C13H17ClN4S/c1-9(10-5-4-6-11(14)7-10)18(3)8-12-16-17-13(15-2)19-12/h4-7,9H,8H2,1-3H3,(H,15,17)
InChIKeyATLWPYWFFRLCDA-UHFFFAOYSA-N
MW296.83 g/mol
LogP3.43
Rot. Bonds5

About 5-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]-N-methyl-1,3,4-thiadiazol-2-amine

5-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]-N-methyl-1,3,4-thiadiazol-2-amine (PubChem CID 80607260) has the molecular formula C13H17ClN4S and a molecular weight of 296.83 g/mol. Its IUPAC name is 5-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]-N-methyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]-N-methyl-1,3,4-thiadiazol-2-amine
PubChem CID80607260
Molecular FormulaC13H17ClN4S
Molecular Weight296.83 g/mol
Exact Mass296.09
IUPAC Name5-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]-N-methyl-1,3,4-thiadiazol-2-amine
SMILESCNc1nnc(CN(C)C(C)c2cccc(Cl)c2)s1
InChIInChI=1S/C13H17ClN4S/c1-9(10-5-4-6-11(14)7-10)18(3)8-12-16-17-13(15-2)19-12/h4-7,9H,8H2,1-3H3,(H,15,17)
InChIKeyATLWPYWFFRLCDA-UHFFFAOYSA-N
XLogP3.43
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.83
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]-N-ethyl-1,3,4-thiadiazol-2-amine
CID 80606722
1-(3-chlorophenyl)-N-[(5-chloro-1,2,4-thiadiazol-3-yl)methyl]-N-methylethanamine
CID 71866140
2-[methyl-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]amino]propan-1-ol
CID 104554429
1-(3-chlorophenyl)-N-[(4,6-dichloro-3-pyridinyl)methyl]-N-methylethanamine
CID 116518968
4-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]benzenecarbothioamide
CID 62980580
1-[1-(3-chlorophenyl)ethyl-methylamino]-2-methylpropan-2-ol
CID 62980622
N-[1-(3-chlorophenyl)ethyl]-2-ethyl-N,N',2-trimethylpropane-1,3-diamine
CID 62985407
5-[(3-fluoro-N-methylanilino)methyl]-N-methyl-1,3,4-thiadiazol-2-amine
CID 80606202
4-amino-2-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]phenol
CID 62979115
N-(4-chlorophenyl)-5-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 40873592
N-(4-chlorophenyl)-5-[[methyl-[(1R)-1-phenylethyl]amino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 40873599
N'-[1-(3-chlorophenyl)ethyl]-N'-methyl-2-methylidenepropane-1,3-diamine
CID 103070459

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]-N-methyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]-N-methyl-1,3,4-thiadiazol-2-amine (CID 80607260) is 5-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]-N-methyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]-N-methyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]-N-methyl-1,3,4-thiadiazol-2-amine is CNc1nnc(CN(C)C(C)c2cccc(Cl)c2)s1.
What is the InChIKey of 5-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]-N-methyl-1,3,4-thiadiazol-2-amine?
The InChIKey is ATLWPYWFFRLCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4S/c1-9(10-5-4-6-11(14)7-10)18(3)8-12-16-17-13(15-2)19-12/h4-7,9H,8H2,1-3H3,(H,15,17).
What are the key properties of 5-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]-N-methyl-1,3,4-thiadiazol-2-amine?
5-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]-N-methyl-1,3,4-thiadiazol-2-amine has a molecular weight of 296.83 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]-N-methyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 80607260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).