3-N-[2-[[5-(piperidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine

C15H23N5S3 — CID 13313697

IUPAC3-N-[2-[[5-(piperidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine
SMILESNc1nsnc1NCCSCc1csc(CN2CCCCC2)c1
InChIInChI=1S/C15H23N5S3/c16-14-15(19-23-18-14)17-4-7-21-10-12-8-13(22-11-12)9-20-5-2-1-3-6-20/h8,11H,1-7,9-10H2,(H2,16,18)(H,17,19)
InChIKeyHCBVAPDYYRYBBB-UHFFFAOYSA-N
MW369.59 g/mol
LogP3.51
Rot. Bonds8

About 3-N-[2-[[5-(piperidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine

3-N-[2-[[5-(piperidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine (PubChem CID 13313697) has the molecular formula C15H23N5S3 and a molecular weight of 369.59 g/mol. Its IUPAC name is 3-N-[2-[[5-(piperidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine.

Molecular Properties

Compound Name3-N-[2-[[5-(piperidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine
PubChem CID13313697
Molecular FormulaC15H23N5S3
Molecular Weight369.59 g/mol
Exact Mass369.11
IUPAC Name3-N-[2-[[5-(piperidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine
SMILESNc1nsnc1NCCSCc1csc(CN2CCCCC2)c1
InChIInChI=1S/C15H23N5S3/c16-14-15(19-23-18-14)17-4-7-21-10-12-8-13(22-11-12)9-20-5-2-1-3-6-20/h8,11H,1-7,9-10H2,(H2,16,18)(H,17,19)
InChIKeyHCBVAPDYYRYBBB-UHFFFAOYSA-N
XLogP3.51
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.59
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N-[2-[[5-(piperidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine?
The IUPAC name of 3-N-[2-[[5-(piperidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine (CID 13313697) is 3-N-[2-[[5-(piperidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine.
What is the SMILES notation for 3-N-[2-[[5-(piperidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine?
The canonical SMILES for 3-N-[2-[[5-(piperidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine is Nc1nsnc1NCCSCc1csc(CN2CCCCC2)c1.
What is the InChIKey of 3-N-[2-[[5-(piperidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine?
The InChIKey is HCBVAPDYYRYBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5S3/c16-14-15(19-23-18-14)17-4-7-21-10-12-8-13(22-11-12)9-20-5-2-1-3-6-20/h8,11H,1-7,9-10H2,(H2,16,18)(H,17,19).
What are the key properties of 3-N-[2-[[5-(piperidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine?
3-N-[2-[[5-(piperidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine has a molecular weight of 369.59 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-[[5-(piperidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine is sourced from PubChem (CID 13313697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).