5-(5-chloropentylsulfanyl)-N,N-dimethyl-1,3,4-thiadiazol-2-amine

C9H16ClN3S2 — CID 63738508

IUPAC5-(5-chloropentylsulfanyl)-N,N-dimethyl-1,3,4-thiadiazol-2-amine
SMILESCN(C)c1nnc(SCCCCCCl)s1
InChIInChI=1S/C9H16ClN3S2/c1-13(2)8-11-12-9(15-8)14-7-5-3-4-6-10/h3-7H2,1-2H3
InChIKeyMXRAOLWADWCTRO-UHFFFAOYSA-N
MW265.83 g/mol
LogP3.11
Rot. Bonds7

About 5-(5-chloropentylsulfanyl)-N,N-dimethyl-1,3,4-thiadiazol-2-amine

5-(5-chloropentylsulfanyl)-N,N-dimethyl-1,3,4-thiadiazol-2-amine (PubChem CID 63738508) has the molecular formula C9H16ClN3S2 and a molecular weight of 265.83 g/mol. Its IUPAC name is 5-(5-chloropentylsulfanyl)-N,N-dimethyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(5-chloropentylsulfanyl)-N,N-dimethyl-1,3,4-thiadiazol-2-amine
PubChem CID63738508
Molecular FormulaC9H16ClN3S2
Molecular Weight265.83 g/mol
Exact Mass265.05
IUPAC Name5-(5-chloropentylsulfanyl)-N,N-dimethyl-1,3,4-thiadiazol-2-amine
SMILESCN(C)c1nnc(SCCCCCCl)s1
InChIInChI=1S/C9H16ClN3S2/c1-13(2)8-11-12-9(15-8)14-7-5-3-4-6-10/h3-7H2,1-2H3
InChIKeyMXRAOLWADWCTRO-UHFFFAOYSA-N
XLogP3.11
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.83
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(5-chloropentylsulfanyl)-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(5-chloropentylsulfanyl)-N,N-dimethyl-1,3,4-thiadiazol-2-amine (CID 63738508) is 5-(5-chloropentylsulfanyl)-N,N-dimethyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-(5-chloropentylsulfanyl)-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(5-chloropentylsulfanyl)-N,N-dimethyl-1,3,4-thiadiazol-2-amine is CN(C)c1nnc(SCCCCCCl)s1.
What is the InChIKey of 5-(5-chloropentylsulfanyl)-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
The InChIKey is MXRAOLWADWCTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN3S2/c1-13(2)8-11-12-9(15-8)14-7-5-3-4-6-10/h3-7H2,1-2H3.
What are the key properties of 5-(5-chloropentylsulfanyl)-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
5-(5-chloropentylsulfanyl)-N,N-dimethyl-1,3,4-thiadiazol-2-amine has a molecular weight of 265.83 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloropentylsulfanyl)-N,N-dimethyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 63738508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).