5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-amine

C11H13N3S2 — CID 6494481

IUPAC5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(SCCCc2ccccc2)s1
InChIInChI=1S/C11H13N3S2/c12-10-13-14-11(16-10)15-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,12,13)
InChIKeyIGXCUMJMYIDAMV-UHFFFAOYSA-N
MW251.38 g/mol
LogP2.85
Rot. Bonds5

About 5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-amine

5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-amine (PubChem CID 6494481) has the molecular formula C11H13N3S2 and a molecular weight of 251.38 g/mol. Its IUPAC name is 5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-amine
PubChem CID6494481
Molecular FormulaC11H13N3S2
Molecular Weight251.38 g/mol
Exact Mass251.06
IUPAC Name5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(SCCCc2ccccc2)s1
InChIInChI=1S/C11H13N3S2/c12-10-13-14-11(16-10)15-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,12,13)
InChIKeyIGXCUMJMYIDAMV-UHFFFAOYSA-N
XLogP2.85
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.38
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(4-methylphenyl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 83478435
5-(3-chloropropylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 13142198
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-benzyl-N-(2-phenylethyl)acetamide
CID 4814614
5-(2-pyridin-2-ylethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 14880955
3-[3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]aniline
CID 113384454
5-(3-methylsulfanylpropylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 115647521
5-(3-naphthalen-1-yloxypropylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 71889321
3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propyl-dimethylazanium
CID 7107534
2,2-dimethyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 17320877
5-(4-methoxybutylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 115626683
2-fluoro-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17319852
(E)-3-phenyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 17320582

Frequently Asked Questions

What is the IUPAC name of 5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-amine (CID 6494481) is 5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-amine is Nc1nnc(SCCCc2ccccc2)s1.
What is the InChIKey of 5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is IGXCUMJMYIDAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S2/c12-10-13-14-11(16-10)15-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,12,13).
What are the key properties of 5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-amine?
5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 251.38 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 6494481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).