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

C12H13Cl2N3S3 — CID 26207414

IUPAC5-[[(1S)-2,2-dichlorocyclopropyl]methylsulfanyl]-N-(2-thiophen-2-ylethyl)-1,3,4-thiadiazol-2-amine
SMILESClC1(Cl)C[C@H]1CSc1nnc(NCCc2cccs2)s1
InChIInChI=1S/C12H13Cl2N3S3/c13-12(14)6-8(12)7-19-11-17-16-10(20-11)15-4-3-9-2-1-5-18-9/h1-2,5,8H,3-4,6-7H2,(H,15,16)/t8-/m0/s1
InChIKeyNVEYXRHVKDSHDU-QMMMGPOBSA-N
MW366.36 g/mol
LogP4.54
Rot. Bonds7

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

5-[[(1S)-2,2-dichlorocyclopropyl]methylsulfanyl]-N-(2-thiophen-2-ylethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 26207414) has the molecular formula C12H13Cl2N3S3 and a molecular weight of 366.36 g/mol. Its IUPAC name is 5-[[(1S)-2,2-dichlorocyclopropyl]methylsulfanyl]-N-(2-thiophen-2-ylethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[[(1S)-2,2-dichlorocyclopropyl]methylsulfanyl]-N-(2-thiophen-2-ylethyl)-1,3,4-thiadiazol-2-amine
PubChem CID26207414
Molecular FormulaC12H13Cl2N3S3
Molecular Weight366.36 g/mol
Exact Mass364.96
IUPAC Name5-[[(1S)-2,2-dichlorocyclopropyl]methylsulfanyl]-N-(2-thiophen-2-ylethyl)-1,3,4-thiadiazol-2-amine
SMILESClC1(Cl)C[C@H]1CSc1nnc(NCCc2cccs2)s1
InChIInChI=1S/C12H13Cl2N3S3/c13-12(14)6-8(12)7-19-11-17-16-10(20-11)15-4-3-9-2-1-5-18-9/h1-2,5,8H,3-4,6-7H2,(H,15,16)/t8-/m0/s1
InChIKeyNVEYXRHVKDSHDU-QMMMGPOBSA-N
XLogP4.54
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
5-(2-methylsulfonylethylsulfanyl)-N-(2-thiophen-2-ylethyl)-1,3,4-thiadiazol-2-amine
CID 47130653
1-[2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione
CID 35364013
5-[(3-methylphenyl)methylsulfanyl]-N-(2-thiophen-2-ylethyl)-1,3,4-thiadiazol-2-amine
CID 16576791
N-cyclohexyl-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 51283622
1-(4-methylpiperidin-1-yl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 16576646
5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-N-(2-thiophen-2-ylethyl)-1,3,4-thiadiazol-2-amine
CID 18279765
N-(2-thiophen-2-ylethyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 16576651
5-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-thiophen-2-ylethyl)-1,3,4-thiadiazol-2-amine
CID 43036232
1-(3-chloro-4-methoxyphenyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 24562894
1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 46574933

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S)-2,2-dichlorocyclopropyl]methylsulfanyl]-N-(2-thiophen-2-ylethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[[(1S)-2,2-dichlorocyclopropyl]methylsulfanyl]-N-(2-thiophen-2-ylethyl)-1,3,4-thiadiazol-2-amine (CID 26207414) is 5-[[(1S)-2,2-dichlorocyclopropyl]methylsulfanyl]-N-(2-thiophen-2-ylethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[[(1S)-2,2-dichlorocyclopropyl]methylsulfanyl]-N-(2-thiophen-2-ylethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[[(1S)-2,2-dichlorocyclopropyl]methylsulfanyl]-N-(2-thiophen-2-ylethyl)-1,3,4-thiadiazol-2-amine is ClC1(Cl)C[C@H]1CSc1nnc(NCCc2cccs2)s1.
What is the InChIKey of 5-[[(1S)-2,2-dichlorocyclopropyl]methylsulfanyl]-N-(2-thiophen-2-ylethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is NVEYXRHVKDSHDU-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H13Cl2N3S3/c13-12(14)6-8(12)7-19-11-17-16-10(20-11)15-4-3-9-2-1-5-18-9/h1-2,5,8H,3-4,6-7H2,(H,15,16)/t8-/m0/s1.
What are the key properties of 5-[[(1S)-2,2-dichlorocyclopropyl]methylsulfanyl]-N-(2-thiophen-2-ylethyl)-1,3,4-thiadiazol-2-amine?
5-[[(1S)-2,2-dichlorocyclopropyl]methylsulfanyl]-N-(2-thiophen-2-ylethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 366.36 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S)-2,2-dichlorocyclopropyl]methylsulfanyl]-N-(2-thiophen-2-ylethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 26207414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).