2-tert-butyl-1-naphthalen-1-yl-3-(1,3-thiazol-2-yl)guanidine

C18H20N4S — CID 3055121

IUPAC2-tert-butyl-1-naphthalen-1-yl-3-(1,3-thiazol-2-yl)guanidine
SMILESCC(C)(C)/N=C(\Nc1nccs1)Nc1cccc2ccccc12
InChIInChI=1S/C18H20N4S/c1-18(2,3)22-16(21-17-19-11-12-23-17)20-15-10-6-8-13-7-4-5-9-14(13)15/h4-12H,1-3H3,(H2,19,20,21,22)
InChIKeyPYXBUEFKZODFJB-UHFFFAOYSA-N
MW324.45 g/mol
LogP4.97
Rot. Bonds2

About 2-tert-butyl-1-naphthalen-1-yl-3-(1,3-thiazol-2-yl)guanidine

2-tert-butyl-1-naphthalen-1-yl-3-(1,3-thiazol-2-yl)guanidine (PubChem CID 3055121) has the molecular formula C18H20N4S and a molecular weight of 324.45 g/mol. Its IUPAC name is 2-tert-butyl-1-naphthalen-1-yl-3-(1,3-thiazol-2-yl)guanidine.

Molecular Properties

Compound Name2-tert-butyl-1-naphthalen-1-yl-3-(1,3-thiazol-2-yl)guanidine
PubChem CID3055121
Molecular FormulaC18H20N4S
Molecular Weight324.45 g/mol
Exact Mass324.14
IUPAC Name2-tert-butyl-1-naphthalen-1-yl-3-(1,3-thiazol-2-yl)guanidine
SMILESCC(C)(C)/N=C(\Nc1nccs1)Nc1cccc2ccccc12
InChIInChI=1S/C18H20N4S/c1-18(2,3)22-16(21-17-19-11-12-23-17)20-15-10-6-8-13-7-4-5-9-14(13)15/h4-12H,1-3H3,(H2,19,20,21,22)
InChIKeyPYXBUEFKZODFJB-UHFFFAOYSA-N
XLogP4.97
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 54.97
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 2-tert-butyl-1-naphthalen-1-yl-3-(1,3-thiazol-2-yl)guanidine?
The IUPAC name of 2-tert-butyl-1-naphthalen-1-yl-3-(1,3-thiazol-2-yl)guanidine (CID 3055121) is 2-tert-butyl-1-naphthalen-1-yl-3-(1,3-thiazol-2-yl)guanidine.
What is the SMILES notation for 2-tert-butyl-1-naphthalen-1-yl-3-(1,3-thiazol-2-yl)guanidine?
The canonical SMILES for 2-tert-butyl-1-naphthalen-1-yl-3-(1,3-thiazol-2-yl)guanidine is CC(C)(C)/N=C(\Nc1nccs1)Nc1cccc2ccccc12.
What is the InChIKey of 2-tert-butyl-1-naphthalen-1-yl-3-(1,3-thiazol-2-yl)guanidine?
The InChIKey is PYXBUEFKZODFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4S/c1-18(2,3)22-16(21-17-19-11-12-23-17)20-15-10-6-8-13-7-4-5-9-14(13)15/h4-12H,1-3H3,(H2,19,20,21,22).
What are the key properties of 2-tert-butyl-1-naphthalen-1-yl-3-(1,3-thiazol-2-yl)guanidine?
2-tert-butyl-1-naphthalen-1-yl-3-(1,3-thiazol-2-yl)guanidine has a molecular weight of 324.45 g/mol, XLogP of 4.97, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-naphthalen-1-yl-3-(1,3-thiazol-2-yl)guanidine is sourced from PubChem (CID 3055121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).