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

C5H6Cl3N3S — CID 12639710

IUPACN,N-dimethyl-5-(trichloromethyl)-1,3,4-thiadiazol-2-amine
SMILESCN(C)c1nnc(C(Cl)(Cl)Cl)s1
InChIInChI=1S/C5H6Cl3N3S/c1-11(2)4-10-9-3(12-4)5(6,7)8/h1-2H3
InChIKeyMTJRBCCWZLMIDM-UHFFFAOYSA-N
MW246.55 g/mol
LogP2.43
Rot. Bonds1

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

N,N-dimethyl-5-(trichloromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 12639710) has the molecular formula C5H6Cl3N3S and a molecular weight of 246.55 g/mol. Its IUPAC name is N,N-dimethyl-5-(trichloromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN,N-dimethyl-5-(trichloromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID12639710
Molecular FormulaC5H6Cl3N3S
Molecular Weight246.55 g/mol
Exact Mass244.93
IUPAC NameN,N-dimethyl-5-(trichloromethyl)-1,3,4-thiadiazol-2-amine
SMILESCN(C)c1nnc(C(Cl)(Cl)Cl)s1
InChIInChI=1S/C5H6Cl3N3S/c1-11(2)4-10-9-3(12-4)5(6,7)8/h1-2H3
InChIKeyMTJRBCCWZLMIDM-UHFFFAOYSA-N
XLogP2.43
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.55
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-5-(trichloromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N,N-dimethyl-5-(trichloromethyl)-1,3,4-thiadiazol-2-amine (CID 12639710) is N,N-dimethyl-5-(trichloromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N,N-dimethyl-5-(trichloromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N,N-dimethyl-5-(trichloromethyl)-1,3,4-thiadiazol-2-amine is CN(C)c1nnc(C(Cl)(Cl)Cl)s1.
What is the InChIKey of N,N-dimethyl-5-(trichloromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is MTJRBCCWZLMIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6Cl3N3S/c1-11(2)4-10-9-3(12-4)5(6,7)8/h1-2H3.
What are the key properties of N,N-dimethyl-5-(trichloromethyl)-1,3,4-thiadiazol-2-amine?
N,N-dimethyl-5-(trichloromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 246.55 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-5-(trichloromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 12639710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).