N-[(E)-1-(4-chlorophenyl)pent-2-en-2-yl]-1,3,4-thiadiazol-2-amine

C13H14ClN3S — CID 144630879

IUPACN-[(E)-1-(4-chlorophenyl)pent-2-en-2-yl]-1,3,4-thiadiazol-2-amine
SMILESCC/C=C(\Cc1ccc(Cl)cc1)Nc1nncs1
InChIInChI=1S/C13H14ClN3S/c1-2-3-12(16-13-17-15-9-18-13)8-10-4-6-11(14)7-5-10/h3-7,9H,2,8H2,1H3,(H,16,17)/b12-3+
InChIKeyYQENHZRPVJHXRD-KGVSQERTSA-N
MW279.80 g/mol
LogP4.14
Rot. Bonds5

About N-[(E)-1-(4-chlorophenyl)pent-2-en-2-yl]-1,3,4-thiadiazol-2-amine

N-[(E)-1-(4-chlorophenyl)pent-2-en-2-yl]-1,3,4-thiadiazol-2-amine (PubChem CID 144630879) has the molecular formula C13H14ClN3S and a molecular weight of 279.80 g/mol. Its IUPAC name is N-[(E)-1-(4-chlorophenyl)pent-2-en-2-yl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[(E)-1-(4-chlorophenyl)pent-2-en-2-yl]-1,3,4-thiadiazol-2-amine
PubChem CID144630879
Molecular FormulaC13H14ClN3S
Molecular Weight279.80 g/mol
Exact Mass279.06
IUPAC NameN-[(E)-1-(4-chlorophenyl)pent-2-en-2-yl]-1,3,4-thiadiazol-2-amine
SMILESCC/C=C(\Cc1ccc(Cl)cc1)Nc1nncs1
InChIInChI=1S/C13H14ClN3S/c1-2-3-12(16-13-17-15-9-18-13)8-10-4-6-11(14)7-5-10/h3-7,9H,2,8H2,1H3,(H,16,17)/b12-3+
InChIKeyYQENHZRPVJHXRD-KGVSQERTSA-N
XLogP4.14
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.80
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-chloro-3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 84597226
N-(4-Chlorobenzyl)-1,3,4-thiadiazol-2-amine
CID 64158423
2-(4-chlorophenyl)-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 1147771
N-[1-(3-chloro-4-fluorophenyl)ethyl]-1,3,4-thiadiazol-2-amine
CID 107648624
N-[1-(4-chloro-3-fluorophenyl)ethyl]-1,3,4-thiadiazol-2-amine
CID 107648706
N-[1-(2-chloro-4-fluorophenyl)ethyl]-1,3,4-thiadiazol-2-amine
CID 107648925
4-[4-chloro-3-(trifluoromethyl)phenyl]-1-N-(1,3,4-thiadiazol-2-yl)cyclohexa-1,5-diene-1,4-diamine
CID 154197503
N-[2-(4-chloro-3-fluorophenyl)ethyl]-1,3,4-thiadiazol-2-amine
CID 167921955
N-[1-(2-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-amine
CID 64156904
N-[1-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-amine
CID 64156905
N-[2-(2,4-dichlorophenyl)ethyl]-1,3,4-thiadiazol-2-amine
CID 64157123
N-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 64157801

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(4-chlorophenyl)pent-2-en-2-yl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[(E)-1-(4-chlorophenyl)pent-2-en-2-yl]-1,3,4-thiadiazol-2-amine (CID 144630879) is N-[(E)-1-(4-chlorophenyl)pent-2-en-2-yl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[(E)-1-(4-chlorophenyl)pent-2-en-2-yl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[(E)-1-(4-chlorophenyl)pent-2-en-2-yl]-1,3,4-thiadiazol-2-amine is CC/C=C(\Cc1ccc(Cl)cc1)Nc1nncs1.
What is the InChIKey of N-[(E)-1-(4-chlorophenyl)pent-2-en-2-yl]-1,3,4-thiadiazol-2-amine?
The InChIKey is YQENHZRPVJHXRD-KGVSQERTSA-N. The full InChI is InChI=1S/C13H14ClN3S/c1-2-3-12(16-13-17-15-9-18-13)8-10-4-6-11(14)7-5-10/h3-7,9H,2,8H2,1H3,(H,16,17)/b12-3+.
What are the key properties of N-[(E)-1-(4-chlorophenyl)pent-2-en-2-yl]-1,3,4-thiadiazol-2-amine?
N-[(E)-1-(4-chlorophenyl)pent-2-en-2-yl]-1,3,4-thiadiazol-2-amine has a molecular weight of 279.80 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(4-chlorophenyl)pent-2-en-2-yl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 144630879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).