4-(isothiocyanatomethyl)-1,3-thiazol-2-amine

C5H5N3S2 — CID 14962242

IUPAC4-(isothiocyanatomethyl)-1,3-thiazol-2-amine
SMILESNc1nc(CN=C=S)cs1
InChIInChI=1S/C5H5N3S2/c6-5-8-4(2-10-5)1-7-3-9/h2H,1H2,(H2,6,8)
InChIKeyLUIIHOITJKZGEG-UHFFFAOYSA-N
MW171.25 g/mol
LogP1.33
Rot. Bonds2

About 4-(isothiocyanatomethyl)-1,3-thiazol-2-amine

4-(isothiocyanatomethyl)-1,3-thiazol-2-amine (PubChem CID 14962242) has the molecular formula C5H5N3S2 and a molecular weight of 171.25 g/mol. Its IUPAC name is 4-(isothiocyanatomethyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(isothiocyanatomethyl)-1,3-thiazol-2-amine
PubChem CID14962242
Molecular FormulaC5H5N3S2
Molecular Weight171.25 g/mol
Exact Mass170.99
IUPAC Name4-(isothiocyanatomethyl)-1,3-thiazol-2-amine
SMILESNc1nc(CN=C=S)cs1
InChIInChI=1S/C5H5N3S2/c6-5-8-4(2-10-5)1-7-3-9/h2H,1H2,(H2,6,8)
InChIKeyLUIIHOITJKZGEG-UHFFFAOYSA-N
XLogP1.33
TPSA51.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.25
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(isothiocyanatomethyl)-1,3-thiazol-2-amine?
The IUPAC name of 4-(isothiocyanatomethyl)-1,3-thiazol-2-amine (CID 14962242) is 4-(isothiocyanatomethyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(isothiocyanatomethyl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-(isothiocyanatomethyl)-1,3-thiazol-2-amine is Nc1nc(CN=C=S)cs1.
What is the InChIKey of 4-(isothiocyanatomethyl)-1,3-thiazol-2-amine?
The InChIKey is LUIIHOITJKZGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3S2/c6-5-8-4(2-10-5)1-7-3-9/h2H,1H2,(H2,6,8).
What are the key properties of 4-(isothiocyanatomethyl)-1,3-thiazol-2-amine?
4-(isothiocyanatomethyl)-1,3-thiazol-2-amine has a molecular weight of 171.25 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(isothiocyanatomethyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 14962242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).