3-[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]ethyl]benzonitrile

C13H14N4S — CID 107647770

IUPAC3-[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]ethyl]benzonitrile
SMILESCCc1nnc(NC(C)c2cccc(C#N)c2)s1
InChIInChI=1S/C13H14N4S/c1-3-12-16-17-13(18-12)15-9(2)11-6-4-5-10(7-11)8-14/h4-7,9H,3H2,1-2H3,(H,15,17)
InChIKeyOQZQWXRGKJRPFR-UHFFFAOYSA-N
MW258.35 g/mol
LogP3.15
Rot. Bonds4

About 3-[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]ethyl]benzonitrile

3-[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]ethyl]benzonitrile (PubChem CID 107647770) has the molecular formula C13H14N4S and a molecular weight of 258.35 g/mol. Its IUPAC name is 3-[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]ethyl]benzonitrile.

Molecular Properties

Compound Name3-[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]ethyl]benzonitrile
PubChem CID107647770
Molecular FormulaC13H14N4S
Molecular Weight258.35 g/mol
Exact Mass258.09
IUPAC Name3-[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]ethyl]benzonitrile
SMILESCCc1nnc(NC(C)c2cccc(C#N)c2)s1
InChIInChI=1S/C13H14N4S/c1-3-12-16-17-13(18-12)15-9(2)11-6-4-5-10(7-11)8-14/h4-7,9H,3H2,1-2H3,(H,15,17)
InChIKeyOQZQWXRGKJRPFR-UHFFFAOYSA-N
XLogP3.15
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-ethyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,3,4-thiadiazol-2-amine
CID 107647887
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-5-ethyl-1,3,4-thiadiazol-2-amine
CID 107647988
5-ethyl-N-(1-naphthalen-2-ylethyl)-1,3,4-thiadiazol-2-amine
CID 107648050
3-[(1R)-1-(ethylamino)ethyl]benzonitrile
CID 93280862
3-[1-(3-cyanoanilino)ethyl]benzonitrile
CID 43762552
3-[1-(cyanomethylamino)ethyl]benzonitrile
CID 130736059
3-[1-(thiadiazol-5-ylamino)ethyl]benzonitrile
CID 107649329
N-[1-(3-methoxyphenyl)ethyl]-5-[4-[5-[1-(3-methoxyphenyl)ethylamino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-amine
CID 74767869
3-(1-hydrazinylethyl)benzonitrile
CID 63990931
6-[1-(3-cyanophenyl)ethylamino]pyridine-3-carbonitrile
CID 133333165
3-[1-[2-[ethyl(propyl)amino]ethylamino]ethyl]benzonitrile
CID 103921686
3-[1-(2,4,6-trimethylanilino)ethyl]benzonitrile
CID 60924468

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]ethyl]benzonitrile?
The IUPAC name of 3-[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]ethyl]benzonitrile (CID 107647770) is 3-[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]ethyl]benzonitrile.
What is the SMILES notation for 3-[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]ethyl]benzonitrile?
The canonical SMILES for 3-[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]ethyl]benzonitrile is CCc1nnc(NC(C)c2cccc(C#N)c2)s1.
What is the InChIKey of 3-[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]ethyl]benzonitrile?
The InChIKey is OQZQWXRGKJRPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4S/c1-3-12-16-17-13(18-12)15-9(2)11-6-4-5-10(7-11)8-14/h4-7,9H,3H2,1-2H3,(H,15,17).
What are the key properties of 3-[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]ethyl]benzonitrile?
3-[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]ethyl]benzonitrile has a molecular weight of 258.35 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]ethyl]benzonitrile is sourced from PubChem (CID 107647770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).