N-(2-ethylphenyl)-5-(2-methylsulfanylethylsulfanyl)-1,3,4-thiadiazol-2-amine

C13H17N3S3 — CID 9477918

IUPACN-(2-ethylphenyl)-5-(2-methylsulfanylethylsulfanyl)-1,3,4-thiadiazol-2-amine
SMILESCCc1ccccc1Nc1nnc(SCCSC)s1
InChIInChI=1S/C13H17N3S3/c1-3-10-6-4-5-7-11(10)14-12-15-16-13(19-12)18-9-8-17-2/h4-7H,3,8-9H2,1-2H3,(H,14,15)
InChIKeyGYFHJUGREBMBPO-UHFFFAOYSA-N
MW311.50 g/mol
LogP4.30
Rot. Bonds7

About N-(2-ethylphenyl)-5-(2-methylsulfanylethylsulfanyl)-1,3,4-thiadiazol-2-amine

N-(2-ethylphenyl)-5-(2-methylsulfanylethylsulfanyl)-1,3,4-thiadiazol-2-amine (PubChem CID 9477918) has the molecular formula C13H17N3S3 and a molecular weight of 311.50 g/mol. Its IUPAC name is N-(2-ethylphenyl)-5-(2-methylsulfanylethylsulfanyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(2-ethylphenyl)-5-(2-methylsulfanylethylsulfanyl)-1,3,4-thiadiazol-2-amine
PubChem CID9477918
Molecular FormulaC13H17N3S3
Molecular Weight311.50 g/mol
Exact Mass311.06
IUPAC NameN-(2-ethylphenyl)-5-(2-methylsulfanylethylsulfanyl)-1,3,4-thiadiazol-2-amine
SMILESCCc1ccccc1Nc1nnc(SCCSC)s1
InChIInChI=1S/C13H17N3S3/c1-3-10-6-4-5-7-11(10)14-12-15-16-13(19-12)18-9-8-17-2/h4-7H,3,8-9H2,1-2H3,(H,14,15)
InChIKeyGYFHJUGREBMBPO-UHFFFAOYSA-N
XLogP4.30
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.50
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-ethylphenyl)-5-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 9477920
N-(2-ethylphenyl)-5-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 9477896
3-[[5-(2-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 33348483
N-(2,6-diethylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4798975
2-[2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 3485548
(4S)-5-[2-[[5-(2-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 40862269
N-(2-ethyl-6-methylphenyl)-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 35218209
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 9220751
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2402342
5-[2-(2-fluorophenoxy)ethylsulfanyl]-N-(2-fluorophenyl)-1,3,4-thiadiazol-2-amine
CID 3878647
N,N-bis[(2R)-butan-2-yl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 41354031
5-[2-(4-bromophenoxy)ethylsulfanyl]-N-(2-ethoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 3985934

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-5-(2-methylsulfanylethylsulfanyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(2-ethylphenyl)-5-(2-methylsulfanylethylsulfanyl)-1,3,4-thiadiazol-2-amine (CID 9477918) is N-(2-ethylphenyl)-5-(2-methylsulfanylethylsulfanyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(2-ethylphenyl)-5-(2-methylsulfanylethylsulfanyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(2-ethylphenyl)-5-(2-methylsulfanylethylsulfanyl)-1,3,4-thiadiazol-2-amine is CCc1ccccc1Nc1nnc(SCCSC)s1.
What is the InChIKey of N-(2-ethylphenyl)-5-(2-methylsulfanylethylsulfanyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is GYFHJUGREBMBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S3/c1-3-10-6-4-5-7-11(10)14-12-15-16-13(19-12)18-9-8-17-2/h4-7H,3,8-9H2,1-2H3,(H,14,15).
What are the key properties of N-(2-ethylphenyl)-5-(2-methylsulfanylethylsulfanyl)-1,3,4-thiadiazol-2-amine?
N-(2-ethylphenyl)-5-(2-methylsulfanylethylsulfanyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 311.50 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylphenyl)-5-(2-methylsulfanylethylsulfanyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 9477918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).