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

C13H16ClN5S — CID 3055129

IUPAC2-tert-butyl-1-(2-chloro-3-pyridinyl)-3-(1,3-thiazol-2-yl)guanidine
SMILESCC(C)(C)/N=C(\Nc1nccs1)Nc1cccnc1Cl
InChIInChI=1S/C13H16ClN5S/c1-13(2,3)19-11(18-12-16-7-8-20-12)17-9-5-4-6-15-10(9)14/h4-8H,1-3H3,(H2,16,17,18,19)
InChIKeyMJLQSKYUMCGPEU-UHFFFAOYSA-N
MW309.83 g/mol
LogP3.87
Rot. Bonds2

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

2-tert-butyl-1-(2-chloro-3-pyridinyl)-3-(1,3-thiazol-2-yl)guanidine (PubChem CID 3055129) has the molecular formula C13H16ClN5S and a molecular weight of 309.83 g/mol. Its IUPAC name is 2-tert-butyl-1-(2-chloro-3-pyridinyl)-3-(1,3-thiazol-2-yl)guanidine.

Molecular Properties

Compound Name2-tert-butyl-1-(2-chloro-3-pyridinyl)-3-(1,3-thiazol-2-yl)guanidine
PubChem CID3055129
Molecular FormulaC13H16ClN5S
Molecular Weight309.83 g/mol
Exact Mass309.08
IUPAC Name2-tert-butyl-1-(2-chloro-3-pyridinyl)-3-(1,3-thiazol-2-yl)guanidine
SMILESCC(C)(C)/N=C(\Nc1nccs1)Nc1cccnc1Cl
InChIInChI=1S/C13H16ClN5S/c1-13(2,3)19-11(18-12-16-7-8-20-12)17-9-5-4-6-15-10(9)14/h4-8H,1-3H3,(H2,16,17,18,19)
InChIKeyMJLQSKYUMCGPEU-UHFFFAOYSA-N
XLogP3.87
TPSA62.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.83
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-(2-chloro-3-pyridinyl)-3-(1,3-thiazol-2-yl)guanidine?
The IUPAC name of 2-tert-butyl-1-(2-chloro-3-pyridinyl)-3-(1,3-thiazol-2-yl)guanidine (CID 3055129) is 2-tert-butyl-1-(2-chloro-3-pyridinyl)-3-(1,3-thiazol-2-yl)guanidine.
What is the SMILES notation for 2-tert-butyl-1-(2-chloro-3-pyridinyl)-3-(1,3-thiazol-2-yl)guanidine?
The canonical SMILES for 2-tert-butyl-1-(2-chloro-3-pyridinyl)-3-(1,3-thiazol-2-yl)guanidine is CC(C)(C)/N=C(\Nc1nccs1)Nc1cccnc1Cl.
What is the InChIKey of 2-tert-butyl-1-(2-chloro-3-pyridinyl)-3-(1,3-thiazol-2-yl)guanidine?
The InChIKey is MJLQSKYUMCGPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5S/c1-13(2,3)19-11(18-12-16-7-8-20-12)17-9-5-4-6-15-10(9)14/h4-8H,1-3H3,(H2,16,17,18,19).
What are the key properties of 2-tert-butyl-1-(2-chloro-3-pyridinyl)-3-(1,3-thiazol-2-yl)guanidine?
2-tert-butyl-1-(2-chloro-3-pyridinyl)-3-(1,3-thiazol-2-yl)guanidine has a molecular weight of 309.83 g/mol, XLogP of 3.87, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-(2-chloro-3-pyridinyl)-3-(1,3-thiazol-2-yl)guanidine is sourced from PubChem (CID 3055129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).