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

C12H14ClN3S3 — CID 164576194

IUPACN-(4-chlorophenyl)-5-(2-methylpropyldisulfanyl)-1,3,4-thiadiazol-2-amine
SMILESCC(C)CSSc1nnc(Nc2ccc(Cl)cc2)s1
InChIInChI=1S/C12H14ClN3S3/c1-8(2)7-17-19-12-16-15-11(18-12)14-10-5-3-9(13)4-6-10/h3-6,8H,7H2,1-2H3,(H,14,15)
InChIKeyPFGBSGFIUYCJAJ-UHFFFAOYSA-N
MW331.92 g/mol
LogP5.33
Rot. Bonds6

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

N-(4-chlorophenyl)-5-(2-methylpropyldisulfanyl)-1,3,4-thiadiazol-2-amine (PubChem CID 164576194) has the molecular formula C12H14ClN3S3 and a molecular weight of 331.92 g/mol. Its IUPAC name is N-(4-chlorophenyl)-5-(2-methylpropyldisulfanyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(4-chlorophenyl)-5-(2-methylpropyldisulfanyl)-1,3,4-thiadiazol-2-amine
PubChem CID164576194
Molecular FormulaC12H14ClN3S3
Molecular Weight331.92 g/mol
Exact Mass331.00
IUPAC NameN-(4-chlorophenyl)-5-(2-methylpropyldisulfanyl)-1,3,4-thiadiazol-2-amine
SMILESCC(C)CSSc1nnc(Nc2ccc(Cl)cc2)s1
InChIInChI=1S/C12H14ClN3S3/c1-8(2)7-17-19-12-16-15-11(18-12)14-10-5-3-9(13)4-6-10/h3-6,8H,7H2,1-2H3,(H,14,15)
InChIKeyPFGBSGFIUYCJAJ-UHFFFAOYSA-N
XLogP5.33
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.92
LogP ≤ 55.33
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 N-(4-chlorophenyl)-5-(2-methylpropyldisulfanyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(4-chlorophenyl)-5-(2-methylpropyldisulfanyl)-1,3,4-thiadiazol-2-amine (CID 164576194) is N-(4-chlorophenyl)-5-(2-methylpropyldisulfanyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(4-chlorophenyl)-5-(2-methylpropyldisulfanyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(4-chlorophenyl)-5-(2-methylpropyldisulfanyl)-1,3,4-thiadiazol-2-amine is CC(C)CSSc1nnc(Nc2ccc(Cl)cc2)s1.
What is the InChIKey of N-(4-chlorophenyl)-5-(2-methylpropyldisulfanyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is PFGBSGFIUYCJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3S3/c1-8(2)7-17-19-12-16-15-11(18-12)14-10-5-3-9(13)4-6-10/h3-6,8H,7H2,1-2H3,(H,14,15).
What are the key properties of N-(4-chlorophenyl)-5-(2-methylpropyldisulfanyl)-1,3,4-thiadiazol-2-amine?
N-(4-chlorophenyl)-5-(2-methylpropyldisulfanyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 331.92 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-5-(2-methylpropyldisulfanyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 164576194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).