1-(cyclobutylmethyl)-2-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl]guanidine

C16H19FN4S — CID 120603174

IUPAC1-(cyclobutylmethyl)-2-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESN/C(=N\Cc1nc(-c2ccccc2F)cs1)NCC1CCC1
InChIInChI=1S/C16H19FN4S/c17-13-7-2-1-6-12(13)14-10-22-15(21-14)9-20-16(18)19-8-11-4-3-5-11/h1-2,6-7,10-11H,3-5,8-9H2,(H3,18,19,20)
InChIKeyVZRAOQDXMPSNBE-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.15
Rot. Bonds5

About 1-(cyclobutylmethyl)-2-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl]guanidine

1-(cyclobutylmethyl)-2-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl]guanidine (PubChem CID 120603174) has the molecular formula C16H19FN4S and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)-2-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl]guanidine.

Molecular Properties

Compound Name1-(cyclobutylmethyl)-2-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl]guanidine
PubChem CID120603174
Molecular FormulaC16H19FN4S
Molecular Weight318.42 g/mol
Exact Mass318.13
IUPAC Name1-(cyclobutylmethyl)-2-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESN/C(=N\Cc1nc(-c2ccccc2F)cs1)NCC1CCC1
InChIInChI=1S/C16H19FN4S/c17-13-7-2-1-6-12(13)14-10-22-15(21-14)9-20-16(18)19-8-11-4-3-5-11/h1-2,6-7,10-11H,3-5,8-9H2,(H3,18,19,20)
InChIKeyVZRAOQDXMPSNBE-UHFFFAOYSA-N
XLogP3.15
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.15
H-Bond Donors ≤ 52
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 1-(cyclobutylmethyl)-2-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl]guanidine?
The IUPAC name of 1-(cyclobutylmethyl)-2-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl]guanidine (CID 120603174) is 1-(cyclobutylmethyl)-2-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl]guanidine.
What is the SMILES notation for 1-(cyclobutylmethyl)-2-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl]guanidine?
The canonical SMILES for 1-(cyclobutylmethyl)-2-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl]guanidine is N/C(=N\Cc1nc(-c2ccccc2F)cs1)NCC1CCC1.
What is the InChIKey of 1-(cyclobutylmethyl)-2-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl]guanidine?
The InChIKey is VZRAOQDXMPSNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4S/c17-13-7-2-1-6-12(13)14-10-22-15(21-14)9-20-16(18)19-8-11-4-3-5-11/h1-2,6-7,10-11H,3-5,8-9H2,(H3,18,19,20).
What are the key properties of 1-(cyclobutylmethyl)-2-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl]guanidine?
1-(cyclobutylmethyl)-2-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl]guanidine has a molecular weight of 318.42 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylmethyl)-2-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl]guanidine is sourced from PubChem (CID 120603174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).