4-chloro-2-(3-fluoropropylamino)-1,3-thiazole-5-carbonitrile

C7H7ClFN3S — CID 130504353

IUPAC4-chloro-2-(3-fluoropropylamino)-1,3-thiazole-5-carbonitrile
SMILESN#Cc1sc(NCCCF)nc1Cl
InChIInChI=1S/C7H7ClFN3S/c8-6-5(4-10)13-7(12-6)11-3-1-2-9/h1-3H2,(H,11,12)
InChIKeyJVEOTAZBVFOXSP-UHFFFAOYSA-N
MW219.67 g/mol
LogP2.44
Rot. Bonds4

About 4-chloro-2-(3-fluoropropylamino)-1,3-thiazole-5-carbonitrile

4-chloro-2-(3-fluoropropylamino)-1,3-thiazole-5-carbonitrile (PubChem CID 130504353) has the molecular formula C7H7ClFN3S and a molecular weight of 219.67 g/mol. Its IUPAC name is 4-chloro-2-(3-fluoropropylamino)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-2-(3-fluoropropylamino)-1,3-thiazole-5-carbonitrile
PubChem CID130504353
Molecular FormulaC7H7ClFN3S
Molecular Weight219.67 g/mol
Exact Mass219.00
IUPAC Name4-chloro-2-(3-fluoropropylamino)-1,3-thiazole-5-carbonitrile
SMILESN#Cc1sc(NCCCF)nc1Cl
InChIInChI=1S/C7H7ClFN3S/c8-6-5(4-10)13-7(12-6)11-3-1-2-9/h1-3H2,(H,11,12)
InChIKeyJVEOTAZBVFOXSP-UHFFFAOYSA-N
XLogP2.44
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.67
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3-fluoropropylamino)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 4-chloro-2-(3-fluoropropylamino)-1,3-thiazole-5-carbonitrile (CID 130504353) is 4-chloro-2-(3-fluoropropylamino)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 4-chloro-2-(3-fluoropropylamino)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 4-chloro-2-(3-fluoropropylamino)-1,3-thiazole-5-carbonitrile is N#Cc1sc(NCCCF)nc1Cl.
What is the InChIKey of 4-chloro-2-(3-fluoropropylamino)-1,3-thiazole-5-carbonitrile?
The InChIKey is JVEOTAZBVFOXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClFN3S/c8-6-5(4-10)13-7(12-6)11-3-1-2-9/h1-3H2,(H,11,12).
What are the key properties of 4-chloro-2-(3-fluoropropylamino)-1,3-thiazole-5-carbonitrile?
4-chloro-2-(3-fluoropropylamino)-1,3-thiazole-5-carbonitrile has a molecular weight of 219.67 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3-fluoropropylamino)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 130504353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).