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

C4H6ClN3S2 — CID 91529156

IUPAC5-(chloromethylsulfanylmethyl)-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(CSCCl)s1
InChIInChI=1S/C4H6ClN3S2/c5-2-9-1-3-7-8-4(6)10-3/h1-2H2,(H2,6,8)
InChIKeyQGINBCRDAVIKIB-UHFFFAOYSA-N
MW195.70 g/mol
LogP1.55
Rot. Bonds3

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

5-(chloromethylsulfanylmethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 91529156) has the molecular formula C4H6ClN3S2 and a molecular weight of 195.70 g/mol. Its IUPAC name is 5-(chloromethylsulfanylmethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(chloromethylsulfanylmethyl)-1,3,4-thiadiazol-2-amine
PubChem CID91529156
Molecular FormulaC4H6ClN3S2
Molecular Weight195.70 g/mol
Exact Mass194.97
IUPAC Name5-(chloromethylsulfanylmethyl)-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(CSCCl)s1
InChIInChI=1S/C4H6ClN3S2/c5-2-9-1-3-7-8-4(6)10-3/h1-2H2,(H2,6,8)
InChIKeyQGINBCRDAVIKIB-UHFFFAOYSA-N
XLogP1.55
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.70
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-(chloromethylsulfanylmethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(chloromethylsulfanylmethyl)-1,3,4-thiadiazol-2-amine (CID 91529156) is 5-(chloromethylsulfanylmethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-(chloromethylsulfanylmethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(chloromethylsulfanylmethyl)-1,3,4-thiadiazol-2-amine is Nc1nnc(CSCCl)s1.
What is the InChIKey of 5-(chloromethylsulfanylmethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is QGINBCRDAVIKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6ClN3S2/c5-2-9-1-3-7-8-4(6)10-3/h1-2H2,(H2,6,8).
What are the key properties of 5-(chloromethylsulfanylmethyl)-1,3,4-thiadiazol-2-amine?
5-(chloromethylsulfanylmethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 195.70 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethylsulfanylmethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 91529156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).