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

C3H4ClN3S — CID 15031706

IUPAC5-(chloromethyl)-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(CCl)s1
InChIInChI=1S/C3H4ClN3S/c4-1-2-6-7-3(5)8-2/h1H2,(H2,5,7)
InChIKeyPDUVPBCMEMJQGB-UHFFFAOYSA-N
MW149.61 g/mol
LogP0.86
Rot. Bonds1

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

5-(chloromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 15031706) has the molecular formula C3H4ClN3S and a molecular weight of 149.61 g/mol. Its IUPAC name is 5-(chloromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(chloromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID15031706
Molecular FormulaC3H4ClN3S
Molecular Weight149.61 g/mol
Exact Mass148.98
IUPAC Name5-(chloromethyl)-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(CCl)s1
InChIInChI=1S/C3H4ClN3S/c4-1-2-6-7-3(5)8-2/h1H2,(H2,5,7)
InChIKeyPDUVPBCMEMJQGB-UHFFFAOYSA-N
XLogP0.86
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.61
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3,4-Thiadiazole, 2-amino-5-methyl-
CID 66949
1,3,4-Thiadiazole, 2-amino-5-methyl-, hydrochloride
CID 3044825
5-(2-Chloroethyl)-1,3,4-thiadiazol-2-amine
CID 15031707
5-(Fluoromethyl)-1,3,4-thiadiazol-2-amine
CID 53418307
5-(1-Chloroethyl)-1,3,4-thiadiazol-2-amine
CID 20392663
5-Dichloromethyl-[1,3,4]thiadiazol-2-ylamine
CID 21654315
5-(Chloromethylsulfanylmethyl)-1,3,4-thiadiazol-2-amine
CID 91529156
N-iodo-5-methyl-1,3,4-thiadiazol-2-amine
CID 144387447
5-(Trideuteriomethyl)-1,3,4-thiadiazol-2-amine
CID 172532451
Copper;5-methyl-1,3,4-thiadiazol-2-amine
CID 175467047
5-Methyl-1,3,4-thiadiazol-2-amine bromide
CID 21205113

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(chloromethyl)-1,3,4-thiadiazol-2-amine (CID 15031706) is 5-(chloromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-(chloromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(chloromethyl)-1,3,4-thiadiazol-2-amine is Nc1nnc(CCl)s1.
What is the InChIKey of 5-(chloromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is PDUVPBCMEMJQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4ClN3S/c4-1-2-6-7-3(5)8-2/h1H2,(H2,5,7).
What are the key properties of 5-(chloromethyl)-1,3,4-thiadiazol-2-amine?
5-(chloromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 149.61 g/mol, XLogP of 0.86, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 15031706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).