5-[(3-methylphenyl)methylsulfanyl]-N-(2-thiophen-2-ylethyl)-1,3,4-thiadiazol-2-amine

C16H17N3S3 — CID 16576791

IUPAC5-[(3-methylphenyl)methylsulfanyl]-N-(2-thiophen-2-ylethyl)-1,3,4-thiadiazol-2-amine
SMILESCc1cccc(CSc2nnc(NCCc3cccs3)s2)c1
InChIInChI=1S/C16H17N3S3/c1-12-4-2-5-13(10-12)11-21-16-19-18-15(22-16)17-8-7-14-6-3-9-20-14/h2-6,9-10H,7-8,11H2,1H3,(H,17,18)
InChIKeyIQDCGJRNTWJZPW-UHFFFAOYSA-N
MW347.53 g/mol
LogP4.85
Rot. Bonds7

About 5-[(3-methylphenyl)methylsulfanyl]-N-(2-thiophen-2-ylethyl)-1,3,4-thiadiazol-2-amine

5-[(3-methylphenyl)methylsulfanyl]-N-(2-thiophen-2-ylethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 16576791) has the molecular formula C16H17N3S3 and a molecular weight of 347.53 g/mol. Its IUPAC name is 5-[(3-methylphenyl)methylsulfanyl]-N-(2-thiophen-2-ylethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(3-methylphenyl)methylsulfanyl]-N-(2-thiophen-2-ylethyl)-1,3,4-thiadiazol-2-amine
PubChem CID16576791
Molecular FormulaC16H17N3S3
Molecular Weight347.53 g/mol
Exact Mass347.06
IUPAC Name5-[(3-methylphenyl)methylsulfanyl]-N-(2-thiophen-2-ylethyl)-1,3,4-thiadiazol-2-amine
SMILESCc1cccc(CSc2nnc(NCCc3cccs3)s2)c1
InChIInChI=1S/C16H17N3S3/c1-12-4-2-5-13(10-12)11-21-16-19-18-15(22-16)17-8-7-14-6-3-9-20-14/h2-6,9-10H,7-8,11H2,1H3,(H,17,18)
InChIKeyIQDCGJRNTWJZPW-UHFFFAOYSA-N
XLogP4.85
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.53
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-thiophen-2-ylethyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 16576651
N-hexyl-5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 110826865
5-[(3-methylphenyl)methylsulfanyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 83380839
3-(3-methylphenyl)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 55455829
5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-N-(2-thiophen-2-ylethyl)-1,3,4-thiadiazol-2-amine
CID 18279765
5-(2-methylsulfonylethylsulfanyl)-N-(2-thiophen-2-ylethyl)-1,3,4-thiadiazol-2-amine
CID 47130653
3-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-ol
CID 47130725
5-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-N-(2-thiophen-2-ylethyl)-1,3,4-thiadiazol-2-amine
CID 51283678
N-(2-methoxy-5-methylphenyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 46664702
5-[[(1S)-2,2-dichlorocyclopropyl]methylsulfanyl]-N-(2-thiophen-2-ylethyl)-1,3,4-thiadiazol-2-amine
CID 26207414
5-[(1-propyltetrazol-5-yl)methylsulfanyl]-N-(2-thiophen-2-ylethyl)-1,3,4-thiadiazol-2-amine
CID 16576912
6-chloro-7-methyl-4-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one
CID 46664711

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methylphenyl)methylsulfanyl]-N-(2-thiophen-2-ylethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(3-methylphenyl)methylsulfanyl]-N-(2-thiophen-2-ylethyl)-1,3,4-thiadiazol-2-amine (CID 16576791) is 5-[(3-methylphenyl)methylsulfanyl]-N-(2-thiophen-2-ylethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(3-methylphenyl)methylsulfanyl]-N-(2-thiophen-2-ylethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(3-methylphenyl)methylsulfanyl]-N-(2-thiophen-2-ylethyl)-1,3,4-thiadiazol-2-amine is Cc1cccc(CSc2nnc(NCCc3cccs3)s2)c1.
What is the InChIKey of 5-[(3-methylphenyl)methylsulfanyl]-N-(2-thiophen-2-ylethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is IQDCGJRNTWJZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3S3/c1-12-4-2-5-13(10-12)11-21-16-19-18-15(22-16)17-8-7-14-6-3-9-20-14/h2-6,9-10H,7-8,11H2,1H3,(H,17,18).
What are the key properties of 5-[(3-methylphenyl)methylsulfanyl]-N-(2-thiophen-2-ylethyl)-1,3,4-thiadiazol-2-amine?
5-[(3-methylphenyl)methylsulfanyl]-N-(2-thiophen-2-ylethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 347.53 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methylphenyl)methylsulfanyl]-N-(2-thiophen-2-ylethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 16576791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).