5-(2-methylpropyldisulfanyl)-N-phenyl-1,3,4-thiadiazol-2-amine

C12H15N3S3 — CID 141480183

IUPAC5-(2-methylpropyldisulfanyl)-N-phenyl-1,3,4-thiadiazol-2-amine
SMILESCC(C)CSSc1nnc(Nc2ccccc2)s1
InChIInChI=1S/C12H15N3S3/c1-9(2)8-16-18-12-15-14-11(17-12)13-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,13,14)
InChIKeyKBKBSKSATXVYJV-UHFFFAOYSA-N
MW297.47 g/mol
LogP4.68
Rot. Bonds6

About 5-(2-methylpropyldisulfanyl)-N-phenyl-1,3,4-thiadiazol-2-amine

5-(2-methylpropyldisulfanyl)-N-phenyl-1,3,4-thiadiazol-2-amine (PubChem CID 141480183) has the molecular formula C12H15N3S3 and a molecular weight of 297.47 g/mol. Its IUPAC name is 5-(2-methylpropyldisulfanyl)-N-phenyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(2-methylpropyldisulfanyl)-N-phenyl-1,3,4-thiadiazol-2-amine
PubChem CID141480183
Molecular FormulaC12H15N3S3
Molecular Weight297.47 g/mol
Exact Mass297.04
IUPAC Name5-(2-methylpropyldisulfanyl)-N-phenyl-1,3,4-thiadiazol-2-amine
SMILESCC(C)CSSc1nnc(Nc2ccccc2)s1
InChIInChI=1S/C12H15N3S3/c1-9(2)8-16-18-12-15-14-11(17-12)13-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,13,14)
InChIKeyKBKBSKSATXVYJV-UHFFFAOYSA-N
XLogP4.68
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.47
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropyldisulfanyl)-N-phenyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(2-methylpropyldisulfanyl)-N-phenyl-1,3,4-thiadiazol-2-amine (CID 141480183) is 5-(2-methylpropyldisulfanyl)-N-phenyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-(2-methylpropyldisulfanyl)-N-phenyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(2-methylpropyldisulfanyl)-N-phenyl-1,3,4-thiadiazol-2-amine is CC(C)CSSc1nnc(Nc2ccccc2)s1.
What is the InChIKey of 5-(2-methylpropyldisulfanyl)-N-phenyl-1,3,4-thiadiazol-2-amine?
The InChIKey is KBKBSKSATXVYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S3/c1-9(2)8-16-18-12-15-14-11(17-12)13-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,13,14).
What are the key properties of 5-(2-methylpropyldisulfanyl)-N-phenyl-1,3,4-thiadiazol-2-amine?
5-(2-methylpropyldisulfanyl)-N-phenyl-1,3,4-thiadiazol-2-amine has a molecular weight of 297.47 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropyldisulfanyl)-N-phenyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 141480183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).