2-[4-(chloromethyl)-1,3-thiazol-2-yl]guanidine

C5H7ClN4S — CID 5095891

IUPAC2-[4-(chloromethyl)-1,3-thiazol-2-yl]guanidine
SMILESNC(N)=Nc1nc(CCl)cs1
InChIInChI=1S/C5H7ClN4S/c6-1-3-2-11-5(9-3)10-4(7)8/h2H,1H2,(H4,7,8,9,10)
InChIKeyLUUXKXPRQLQHQR-UHFFFAOYSA-N
MW190.66 g/mol
LogP0.79
Rot. Bonds2

About 2-[4-(chloromethyl)-1,3-thiazol-2-yl]guanidine

2-[4-(chloromethyl)-1,3-thiazol-2-yl]guanidine (PubChem CID 5095891) has the molecular formula C5H7ClN4S and a molecular weight of 190.66 g/mol. Its IUPAC name is 2-[4-(chloromethyl)-1,3-thiazol-2-yl]guanidine.

Molecular Properties

Compound Name2-[4-(chloromethyl)-1,3-thiazol-2-yl]guanidine
PubChem CID5095891
Molecular FormulaC5H7ClN4S
Molecular Weight190.66 g/mol
Exact Mass190.01
IUPAC Name2-[4-(chloromethyl)-1,3-thiazol-2-yl]guanidine
SMILESNC(N)=Nc1nc(CCl)cs1
InChIInChI=1S/C5H7ClN4S/c6-1-3-2-11-5(9-3)10-4(7)8/h2H,1H2,(H4,7,8,9,10)
InChIKeyLUUXKXPRQLQHQR-UHFFFAOYSA-N
XLogP0.79
TPSA77.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.66
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]guanidine?
The IUPAC name of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]guanidine (CID 5095891) is 2-[4-(chloromethyl)-1,3-thiazol-2-yl]guanidine.
What is the SMILES notation for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]guanidine?
The canonical SMILES for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]guanidine is NC(N)=Nc1nc(CCl)cs1.
What is the InChIKey of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]guanidine?
The InChIKey is LUUXKXPRQLQHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClN4S/c6-1-3-2-11-5(9-3)10-4(7)8/h2H,1H2,(H4,7,8,9,10).
What are the key properties of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]guanidine?
2-[4-(chloromethyl)-1,3-thiazol-2-yl]guanidine has a molecular weight of 190.66 g/mol, XLogP of 0.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]guanidine is sourced from PubChem (CID 5095891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).