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

C15H19ClN4S — CID 3055120

IUPAC2-tert-butyl-1-(3-chloro-2-methylphenyl)-3-(1,3-thiazol-2-yl)guanidine
SMILESCc1c(Cl)cccc1N/C(=N/C(C)(C)C)Nc1nccs1
InChIInChI=1S/C15H19ClN4S/c1-10-11(16)6-5-7-12(10)18-13(20-15(2,3)4)19-14-17-8-9-21-14/h5-9H,1-4H3,(H2,17,18,19,20)
InChIKeyKWRUXMOZYOKKBF-UHFFFAOYSA-N
MW322.87 g/mol
LogP4.78
Rot. Bonds2

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

2-tert-butyl-1-(3-chloro-2-methylphenyl)-3-(1,3-thiazol-2-yl)guanidine (PubChem CID 3055120) has the molecular formula C15H19ClN4S and a molecular weight of 322.87 g/mol. Its IUPAC name is 2-tert-butyl-1-(3-chloro-2-methylphenyl)-3-(1,3-thiazol-2-yl)guanidine.

Molecular Properties

Compound Name2-tert-butyl-1-(3-chloro-2-methylphenyl)-3-(1,3-thiazol-2-yl)guanidine
PubChem CID3055120
Molecular FormulaC15H19ClN4S
Molecular Weight322.87 g/mol
Exact Mass322.10
IUPAC Name2-tert-butyl-1-(3-chloro-2-methylphenyl)-3-(1,3-thiazol-2-yl)guanidine
SMILESCc1c(Cl)cccc1N/C(=N/C(C)(C)C)Nc1nccs1
InChIInChI=1S/C15H19ClN4S/c1-10-11(16)6-5-7-12(10)18-13(20-15(2,3)4)19-14-17-8-9-21-14/h5-9H,1-4H3,(H2,17,18,19,20)
InChIKeyKWRUXMOZYOKKBF-UHFFFAOYSA-N
XLogP4.78
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.87
LogP ≤ 54.78
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-(3-chloro-2-methylphenyl)-3-(1,3-thiazol-2-yl)guanidine?
The IUPAC name of 2-tert-butyl-1-(3-chloro-2-methylphenyl)-3-(1,3-thiazol-2-yl)guanidine (CID 3055120) is 2-tert-butyl-1-(3-chloro-2-methylphenyl)-3-(1,3-thiazol-2-yl)guanidine.
What is the SMILES notation for 2-tert-butyl-1-(3-chloro-2-methylphenyl)-3-(1,3-thiazol-2-yl)guanidine?
The canonical SMILES for 2-tert-butyl-1-(3-chloro-2-methylphenyl)-3-(1,3-thiazol-2-yl)guanidine is Cc1c(Cl)cccc1N/C(=N/C(C)(C)C)Nc1nccs1.
What is the InChIKey of 2-tert-butyl-1-(3-chloro-2-methylphenyl)-3-(1,3-thiazol-2-yl)guanidine?
The InChIKey is KWRUXMOZYOKKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4S/c1-10-11(16)6-5-7-12(10)18-13(20-15(2,3)4)19-14-17-8-9-21-14/h5-9H,1-4H3,(H2,17,18,19,20).
What are the key properties of 2-tert-butyl-1-(3-chloro-2-methylphenyl)-3-(1,3-thiazol-2-yl)guanidine?
2-tert-butyl-1-(3-chloro-2-methylphenyl)-3-(1,3-thiazol-2-yl)guanidine has a molecular weight of 322.87 g/mol, XLogP of 4.78, 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-(3-chloro-2-methylphenyl)-3-(1,3-thiazol-2-yl)guanidine is sourced from PubChem (CID 3055120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).