N'-[3-[(3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine

C12H16N4S — CID 66879142

IUPACN'-[3-[(3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine
SMILESCc1cccc(Cc2nsc(NCCN)n2)c1
InChIInChI=1S/C12H16N4S/c1-9-3-2-4-10(7-9)8-11-15-12(17-16-11)14-6-5-13/h2-4,7H,5-6,8,13H2,1H3,(H,14,15,16)
InChIKeyJLGHKXRHQXYNKU-UHFFFAOYSA-N
MW248.35 g/mol
LogP1.81
Rot. Bonds5

About N'-[3-[(3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine

N'-[3-[(3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine (PubChem CID 66879142) has the molecular formula C12H16N4S and a molecular weight of 248.35 g/mol. Its IUPAC name is N'-[3-[(3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[3-[(3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine
PubChem CID66879142
Molecular FormulaC12H16N4S
Molecular Weight248.35 g/mol
Exact Mass248.11
IUPAC NameN'-[3-[(3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine
SMILESCc1cccc(Cc2nsc(NCCN)n2)c1
InChIInChI=1S/C12H16N4S/c1-9-3-2-4-10(7-9)8-11-15-12(17-16-11)14-6-5-13/h2-4,7H,5-6,8,13H2,1H3,(H,14,15,16)
InChIKeyJLGHKXRHQXYNKU-UHFFFAOYSA-N
XLogP1.81
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N'-[3-[(3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]hexane-1,6-diamine
CID 66879392
N'-[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]propane-1,3-diamine
CID 66878768
N-methyl-N-[2-[[3-[(3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]thiophene-2-sulfonamide
CID 66878303
3-(2-methoxyethyl)-N-[(3-methylphenyl)methyl]-1,2,4-thiadiazol-5-amine
CID 133335113
N'-[5-[(3-methylphenyl)methyl]pyrimidin-2-yl]ethane-1,2-diamine
CID 117224131
3-[(3-methoxyphenyl)methyl]-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,2,4-thiadiazol-5-amine
CID 70975219
N-ethyl-3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-amine
CID 65269206
3-[(3-fluorophenyl)methyl]-N-methyl-1,2,4-thiadiazol-5-amine
CID 65269198
N-ethyl-3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-amine
CID 66087621
N'-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]hexane-1,6-diamine
CID 66878976
N-[(3-methylphenyl)methyl]-3-phenyl-1,2,4-thiadiazol-5-amine
CID 133316558
3-N-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,3-diamine
CID 66879276

Frequently Asked Questions

What is the IUPAC name of N'-[3-[(3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine?
The IUPAC name of N'-[3-[(3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine (CID 66879142) is N'-[3-[(3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine.
What is the SMILES notation for N'-[3-[(3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine?
The canonical SMILES for N'-[3-[(3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine is Cc1cccc(Cc2nsc(NCCN)n2)c1.
What is the InChIKey of N'-[3-[(3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine?
The InChIKey is JLGHKXRHQXYNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4S/c1-9-3-2-4-10(7-9)8-11-15-12(17-16-11)14-6-5-13/h2-4,7H,5-6,8,13H2,1H3,(H,14,15,16).
What are the key properties of N'-[3-[(3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine?
N'-[3-[(3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine has a molecular weight of 248.35 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[(3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine is sourced from PubChem (CID 66879142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).