N'-[4-[(4-fluorophenyl)sulfanylmethyl]-1,3-thiazol-2-yl]propanimidamide

C13H14FN3S2 — CID 155030813

IUPACN'-[4-[(4-fluorophenyl)sulfanylmethyl]-1,3-thiazol-2-yl]propanimidamide
SMILESCCC(N)=Nc1nc(CSc2ccc(F)cc2)cs1
InChIInChI=1S/C13H14FN3S2/c1-2-12(15)17-13-16-10(8-19-13)7-18-11-5-3-9(14)4-6-11/h3-6,8H,2,7H2,1H3,(H2,15,16,17)
InChIKeyBECXUACJBDGMDH-UHFFFAOYSA-N
MW295.41 g/mol
LogP3.97
Rot. Bonds5

About N'-[4-[(4-fluorophenyl)sulfanylmethyl]-1,3-thiazol-2-yl]propanimidamide

N'-[4-[(4-fluorophenyl)sulfanylmethyl]-1,3-thiazol-2-yl]propanimidamide (PubChem CID 155030813) has the molecular formula C13H14FN3S2 and a molecular weight of 295.41 g/mol. Its IUPAC name is N'-[4-[(4-fluorophenyl)sulfanylmethyl]-1,3-thiazol-2-yl]propanimidamide.

Molecular Properties

Compound NameN'-[4-[(4-fluorophenyl)sulfanylmethyl]-1,3-thiazol-2-yl]propanimidamide
PubChem CID155030813
Molecular FormulaC13H14FN3S2
Molecular Weight295.41 g/mol
Exact Mass295.06
IUPAC NameN'-[4-[(4-fluorophenyl)sulfanylmethyl]-1,3-thiazol-2-yl]propanimidamide
SMILESCCC(N)=Nc1nc(CSc2ccc(F)cc2)cs1
InChIInChI=1S/C13H14FN3S2/c1-2-12(15)17-13-16-10(8-19-13)7-18-11-5-3-9(14)4-6-11/h3-6,8H,2,7H2,1H3,(H2,15,16,17)
InChIKeyBECXUACJBDGMDH-UHFFFAOYSA-N
XLogP3.97
TPSA51.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 N'-[4-[(4-fluorophenyl)sulfanylmethyl]-1,3-thiazol-2-yl]propanimidamide?
The IUPAC name of N'-[4-[(4-fluorophenyl)sulfanylmethyl]-1,3-thiazol-2-yl]propanimidamide (CID 155030813) is N'-[4-[(4-fluorophenyl)sulfanylmethyl]-1,3-thiazol-2-yl]propanimidamide.
What is the SMILES notation for N'-[4-[(4-fluorophenyl)sulfanylmethyl]-1,3-thiazol-2-yl]propanimidamide?
The canonical SMILES for N'-[4-[(4-fluorophenyl)sulfanylmethyl]-1,3-thiazol-2-yl]propanimidamide is CCC(N)=Nc1nc(CSc2ccc(F)cc2)cs1.
What is the InChIKey of N'-[4-[(4-fluorophenyl)sulfanylmethyl]-1,3-thiazol-2-yl]propanimidamide?
The InChIKey is BECXUACJBDGMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3S2/c1-2-12(15)17-13-16-10(8-19-13)7-18-11-5-3-9(14)4-6-11/h3-6,8H,2,7H2,1H3,(H2,15,16,17).
What are the key properties of N'-[4-[(4-fluorophenyl)sulfanylmethyl]-1,3-thiazol-2-yl]propanimidamide?
N'-[4-[(4-fluorophenyl)sulfanylmethyl]-1,3-thiazol-2-yl]propanimidamide has a molecular weight of 295.41 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[(4-fluorophenyl)sulfanylmethyl]-1,3-thiazol-2-yl]propanimidamide is sourced from PubChem (CID 155030813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).