2-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]methyl]guanidine

C13H13N5S — CID 15636963

IUPAC2-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESNC(N)=NCc1nc(-c2c[nH]c3ccccc23)cs1
InChIInChI=1S/C13H13N5S/c14-13(15)17-6-12-18-11(7-19-12)9-5-16-10-4-2-1-3-8(9)10/h1-5,7,16H,6H2,(H4,14,15,17)
InChIKeyATBPRFXCCZLQCU-UHFFFAOYSA-N
MW271.35 g/mol
LogP2.06
Rot. Bonds3

About 2-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]methyl]guanidine

2-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]methyl]guanidine (PubChem CID 15636963) has the molecular formula C13H13N5S and a molecular weight of 271.35 g/mol. Its IUPAC name is 2-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]methyl]guanidine.

Molecular Properties

Compound Name2-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]methyl]guanidine
PubChem CID15636963
Molecular FormulaC13H13N5S
Molecular Weight271.35 g/mol
Exact Mass271.09
IUPAC Name2-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESNC(N)=NCc1nc(-c2c[nH]c3ccccc23)cs1
InChIInChI=1S/C13H13N5S/c14-13(15)17-6-12-18-11(7-19-12)9-5-16-10-4-2-1-3-8(9)10/h1-5,7,16H,6H2,(H4,14,15,17)
InChIKeyATBPRFXCCZLQCU-UHFFFAOYSA-N
XLogP2.06
TPSA93.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 52.06
H-Bond Donors ≤ 53
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-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]methyl]guanidine?
The IUPAC name of 2-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]methyl]guanidine (CID 15636963) is 2-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]methyl]guanidine.
What is the SMILES notation for 2-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]methyl]guanidine?
The canonical SMILES for 2-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]methyl]guanidine is NC(N)=NCc1nc(-c2c[nH]c3ccccc23)cs1.
What is the InChIKey of 2-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]methyl]guanidine?
The InChIKey is ATBPRFXCCZLQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5S/c14-13(15)17-6-12-18-11(7-19-12)9-5-16-10-4-2-1-3-8(9)10/h1-5,7,16H,6H2,(H4,14,15,17).
What are the key properties of 2-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]methyl]guanidine?
2-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]methyl]guanidine has a molecular weight of 271.35 g/mol, XLogP of 2.06, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]methyl]guanidine is sourced from PubChem (CID 15636963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).