N-[(1R)-1-(2-chloro-4-fluorophenyl)propyl]-N'-methyl-1,3-thiazole-2-carboximidamide

C14H15ClFN3S — CID 126603452

IUPACN-[(1R)-1-(2-chloro-4-fluorophenyl)propyl]-N'-methyl-1,3-thiazole-2-carboximidamide
SMILESCC[C@@H](N/C(=N/C)c1nccs1)c1ccc(F)cc1Cl
InChIInChI=1S/C14H15ClFN3S/c1-3-12(10-5-4-9(16)8-11(10)15)19-13(17-2)14-18-6-7-20-14/h4-8,12H,3H2,1-2H3,(H,17,19)/t12-/m1/s1
InChIKeyCVMNCAASDMGNKJ-GFCCVEGCSA-N
MW311.81 g/mol
LogP4.05
Rot. Bonds4

About N-[(1R)-1-(2-chloro-4-fluorophenyl)propyl]-N'-methyl-1,3-thiazole-2-carboximidamide

N-[(1R)-1-(2-chloro-4-fluorophenyl)propyl]-N'-methyl-1,3-thiazole-2-carboximidamide (PubChem CID 126603452) has the molecular formula C14H15ClFN3S and a molecular weight of 311.81 g/mol. Its IUPAC name is N-[(1R)-1-(2-chloro-4-fluorophenyl)propyl]-N'-methyl-1,3-thiazole-2-carboximidamide.

Molecular Properties

Compound NameN-[(1R)-1-(2-chloro-4-fluorophenyl)propyl]-N'-methyl-1,3-thiazole-2-carboximidamide
PubChem CID126603452
Molecular FormulaC14H15ClFN3S
Molecular Weight311.81 g/mol
Exact Mass311.07
IUPAC NameN-[(1R)-1-(2-chloro-4-fluorophenyl)propyl]-N'-methyl-1,3-thiazole-2-carboximidamide
SMILESCC[C@@H](N/C(=N/C)c1nccs1)c1ccc(F)cc1Cl
InChIInChI=1S/C14H15ClFN3S/c1-3-12(10-5-4-9(16)8-11(10)15)19-13(17-2)14-18-6-7-20-14/h4-8,12H,3H2,1-2H3,(H,17,19)/t12-/m1/s1
InChIKeyCVMNCAASDMGNKJ-GFCCVEGCSA-N
XLogP4.05
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(1R)-1-(2-chloro-4-fluorophenyl)propyl]-N'-methyl-1,3-thiazole-2-carboximidamide?
The IUPAC name of N-[(1R)-1-(2-chloro-4-fluorophenyl)propyl]-N'-methyl-1,3-thiazole-2-carboximidamide (CID 126603452) is N-[(1R)-1-(2-chloro-4-fluorophenyl)propyl]-N'-methyl-1,3-thiazole-2-carboximidamide.
What is the SMILES notation for N-[(1R)-1-(2-chloro-4-fluorophenyl)propyl]-N'-methyl-1,3-thiazole-2-carboximidamide?
The canonical SMILES for N-[(1R)-1-(2-chloro-4-fluorophenyl)propyl]-N'-methyl-1,3-thiazole-2-carboximidamide is CC[C@@H](N/C(=N/C)c1nccs1)c1ccc(F)cc1Cl.
What is the InChIKey of N-[(1R)-1-(2-chloro-4-fluorophenyl)propyl]-N'-methyl-1,3-thiazole-2-carboximidamide?
The InChIKey is CVMNCAASDMGNKJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H15ClFN3S/c1-3-12(10-5-4-9(16)8-11(10)15)19-13(17-2)14-18-6-7-20-14/h4-8,12H,3H2,1-2H3,(H,17,19)/t12-/m1/s1.
What are the key properties of N-[(1R)-1-(2-chloro-4-fluorophenyl)propyl]-N'-methyl-1,3-thiazole-2-carboximidamide?
N-[(1R)-1-(2-chloro-4-fluorophenyl)propyl]-N'-methyl-1,3-thiazole-2-carboximidamide has a molecular weight of 311.81 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2-chloro-4-fluorophenyl)propyl]-N'-methyl-1,3-thiazole-2-carboximidamide is sourced from PubChem (CID 126603452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).