N-[4-(chloromethyl)phenyl]-3-ethyl-1,2,4-thiadiazol-5-amine

C11H12ClN3S — CID 65277527

IUPACN-[4-(chloromethyl)phenyl]-3-ethyl-1,2,4-thiadiazol-5-amine
SMILESCCc1nsc(Nc2ccc(CCl)cc2)n1
InChIInChI=1S/C11H12ClN3S/c1-2-10-14-11(16-15-10)13-9-5-3-8(7-12)4-6-9/h3-6H,2,7H2,1H3,(H,13,14,15)
InChIKeyXBRDIAURTTWCDK-UHFFFAOYSA-N
MW253.76 g/mol
LogP3.58
Rot. Bonds4

About N-[4-(chloromethyl)phenyl]-3-ethyl-1,2,4-thiadiazol-5-amine

N-[4-(chloromethyl)phenyl]-3-ethyl-1,2,4-thiadiazol-5-amine (PubChem CID 65277527) has the molecular formula C11H12ClN3S and a molecular weight of 253.76 g/mol. Its IUPAC name is N-[4-(chloromethyl)phenyl]-3-ethyl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[4-(chloromethyl)phenyl]-3-ethyl-1,2,4-thiadiazol-5-amine
PubChem CID65277527
Molecular FormulaC11H12ClN3S
Molecular Weight253.76 g/mol
Exact Mass253.04
IUPAC NameN-[4-(chloromethyl)phenyl]-3-ethyl-1,2,4-thiadiazol-5-amine
SMILESCCc1nsc(Nc2ccc(CCl)cc2)n1
InChIInChI=1S/C11H12ClN3S/c1-2-10-14-11(16-15-10)13-9-5-3-8(7-12)4-6-9/h3-6H,2,7H2,1H3,(H,13,14,15)
InChIKeyXBRDIAURTTWCDK-UHFFFAOYSA-N
XLogP3.58
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.76
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]benzoic acid
CID 65272830
3-ethyl-N-(1-methyl-2,3-dihydroindol-6-yl)-1,2,4-thiadiazol-5-amine
CID 133435563
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-ethyl-1,2,4-thiadiazol-5-amine
CID 133425112
3-ethyl-N-[3-(2,2,2-trifluoroethyl)phenyl]-1,2,4-thiadiazol-5-amine
CID 133427870
N-[2-(4-chlorophenyl)ethyl]-3-ethyl-1,2,4-thiadiazol-5-amine
CID 65277041
3-ethyl-N-[4-(2-ethylsulfonylphenoxy)phenyl]-1,2,4-thiadiazol-5-amine
CID 133428386
4-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]phenol
CID 115680838
4-[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]-2-methoxybenzoic acid
CID 107208965
3-ethyl-N-(1-propan-2-ylpyrazol-4-yl)-1,2,4-thiadiazol-5-amine
CID 65274201
5-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 133425544
1-ethyl-6-[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]-3,4-dihydroquinolin-2-one
CID 133459392
N-[4-(ethoxymethyl)phenyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine
CID 133428331

Frequently Asked Questions

What is the IUPAC name of N-[4-(chloromethyl)phenyl]-3-ethyl-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[4-(chloromethyl)phenyl]-3-ethyl-1,2,4-thiadiazol-5-amine (CID 65277527) is N-[4-(chloromethyl)phenyl]-3-ethyl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[4-(chloromethyl)phenyl]-3-ethyl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[4-(chloromethyl)phenyl]-3-ethyl-1,2,4-thiadiazol-5-amine is CCc1nsc(Nc2ccc(CCl)cc2)n1.
What is the InChIKey of N-[4-(chloromethyl)phenyl]-3-ethyl-1,2,4-thiadiazol-5-amine?
The InChIKey is XBRDIAURTTWCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3S/c1-2-10-14-11(16-15-10)13-9-5-3-8(7-12)4-6-9/h3-6H,2,7H2,1H3,(H,13,14,15).
What are the key properties of N-[4-(chloromethyl)phenyl]-3-ethyl-1,2,4-thiadiazol-5-amine?
N-[4-(chloromethyl)phenyl]-3-ethyl-1,2,4-thiadiazol-5-amine has a molecular weight of 253.76 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(chloromethyl)phenyl]-3-ethyl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 65277527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).