5-iodo-4-(trifluoromethyl)-1,3-thiazol-2-amine;4-(trifluoromethyl)-1,3-thiazol-2-amine

C8H5F6IN4S2 — CID 157486988

IUPAC5-iodo-4-(trifluoromethyl)-1,3-thiazol-2-amine;4-(trifluoromethyl)-1,3-thiazol-2-amine
SMILESNc1nc(C(F)(F)F)c(I)s1.Nc1nc(C(F)(F)F)cs1
InChIInChI=1S/C4H2F3IN2S.C4H3F3N2S/c5-4(6,7)1-2(8)11-3(9)10-1;5-4(6,7)2-1-10-3(8)9-2/h(H2,9,10);1H,(H2,8,9)
InChIKeyBWVIVEBYHFOVNP-UHFFFAOYSA-N
MW462.18 g/mol
LogP4.09
Rot. Bonds

About 5-iodo-4-(trifluoromethyl)-1,3-thiazol-2-amine;4-(trifluoromethyl)-1,3-thiazol-2-amine

5-iodo-4-(trifluoromethyl)-1,3-thiazol-2-amine;4-(trifluoromethyl)-1,3-thiazol-2-amine (PubChem CID 157486988) has the molecular formula C8H5F6IN4S2 and a molecular weight of 462.18 g/mol. Its IUPAC name is 5-iodo-4-(trifluoromethyl)-1,3-thiazol-2-amine;4-(trifluoromethyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-iodo-4-(trifluoromethyl)-1,3-thiazol-2-amine;4-(trifluoromethyl)-1,3-thiazol-2-amine
PubChem CID157486988
Molecular FormulaC8H5F6IN4S2
Molecular Weight462.18 g/mol
Exact Mass461.89
IUPAC Name5-iodo-4-(trifluoromethyl)-1,3-thiazol-2-amine;4-(trifluoromethyl)-1,3-thiazol-2-amine
SMILESNc1nc(C(F)(F)F)c(I)s1.Nc1nc(C(F)(F)F)cs1
InChIInChI=1S/C4H2F3IN2S.C4H3F3N2S/c5-4(6,7)1-2(8)11-3(9)10-1;5-4(6,7)2-1-10-3(8)9-2/h(H2,9,10);1H,(H2,8,9)
InChIKeyBWVIVEBYHFOVNP-UHFFFAOYSA-N
XLogP4.09
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.18
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-(trifluoromethyl)-1,3-thiazol-2-amine;4-(trifluoromethyl)-1,3-thiazol-2-amine?
The IUPAC name of 5-iodo-4-(trifluoromethyl)-1,3-thiazol-2-amine;4-(trifluoromethyl)-1,3-thiazol-2-amine (CID 157486988) is 5-iodo-4-(trifluoromethyl)-1,3-thiazol-2-amine;4-(trifluoromethyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 5-iodo-4-(trifluoromethyl)-1,3-thiazol-2-amine;4-(trifluoromethyl)-1,3-thiazol-2-amine?
The canonical SMILES for 5-iodo-4-(trifluoromethyl)-1,3-thiazol-2-amine;4-(trifluoromethyl)-1,3-thiazol-2-amine is Nc1nc(C(F)(F)F)c(I)s1.Nc1nc(C(F)(F)F)cs1.
What is the InChIKey of 5-iodo-4-(trifluoromethyl)-1,3-thiazol-2-amine;4-(trifluoromethyl)-1,3-thiazol-2-amine?
The InChIKey is BWVIVEBYHFOVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2F3IN2S.C4H3F3N2S/c5-4(6,7)1-2(8)11-3(9)10-1;5-4(6,7)2-1-10-3(8)9-2/h(H2,9,10);1H,(H2,8,9).
What are the key properties of 5-iodo-4-(trifluoromethyl)-1,3-thiazol-2-amine;4-(trifluoromethyl)-1,3-thiazol-2-amine?
5-iodo-4-(trifluoromethyl)-1,3-thiazol-2-amine;4-(trifluoromethyl)-1,3-thiazol-2-amine has a molecular weight of 462.18 g/mol, XLogP of 4.09, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-(trifluoromethyl)-1,3-thiazol-2-amine;4-(trifluoromethyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 157486988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).