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

C12H11N5S — CID 87382897

IUPAC2-[4-(1H-indol-4-yl)-1,3-thiazol-2-yl]guanidine
SMILESNC(N)=Nc1nc(-c2cccc3[nH]ccc23)cs1
InChIInChI=1S/C12H11N5S/c13-11(14)17-12-16-10(6-18-12)7-2-1-3-9-8(7)4-5-15-9/h1-6,15H,(H4,13,14,16,17)
InChIKeyQYTOUDYWBXQVFC-UHFFFAOYSA-N
MW257.32 g/mol
LogP2.20
Rot. Bonds2

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

2-[4-(1H-indol-4-yl)-1,3-thiazol-2-yl]guanidine (PubChem CID 87382897) has the molecular formula C12H11N5S and a molecular weight of 257.32 g/mol. Its IUPAC name is 2-[4-(1H-indol-4-yl)-1,3-thiazol-2-yl]guanidine.

Molecular Properties

Compound Name2-[4-(1H-indol-4-yl)-1,3-thiazol-2-yl]guanidine
PubChem CID87382897
Molecular FormulaC12H11N5S
Molecular Weight257.32 g/mol
Exact Mass257.07
IUPAC Name2-[4-(1H-indol-4-yl)-1,3-thiazol-2-yl]guanidine
SMILESNC(N)=Nc1nc(-c2cccc3[nH]ccc23)cs1
InChIInChI=1S/C12H11N5S/c13-11(14)17-12-16-10(6-18-12)7-2-1-3-9-8(7)4-5-15-9/h1-6,15H,(H4,13,14,16,17)
InChIKeyQYTOUDYWBXQVFC-UHFFFAOYSA-N
XLogP2.20
TPSA93.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 52.20
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-4-yl)-1,3-thiazol-2-yl]guanidine?
The IUPAC name of 2-[4-(1H-indol-4-yl)-1,3-thiazol-2-yl]guanidine (CID 87382897) is 2-[4-(1H-indol-4-yl)-1,3-thiazol-2-yl]guanidine.
What is the SMILES notation for 2-[4-(1H-indol-4-yl)-1,3-thiazol-2-yl]guanidine?
The canonical SMILES for 2-[4-(1H-indol-4-yl)-1,3-thiazol-2-yl]guanidine is NC(N)=Nc1nc(-c2cccc3[nH]ccc23)cs1.
What is the InChIKey of 2-[4-(1H-indol-4-yl)-1,3-thiazol-2-yl]guanidine?
The InChIKey is QYTOUDYWBXQVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5S/c13-11(14)17-12-16-10(6-18-12)7-2-1-3-9-8(7)4-5-15-9/h1-6,15H,(H4,13,14,16,17).
What are the key properties of 2-[4-(1H-indol-4-yl)-1,3-thiazol-2-yl]guanidine?
2-[4-(1H-indol-4-yl)-1,3-thiazol-2-yl]guanidine has a molecular weight of 257.32 g/mol, XLogP of 2.20, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-indol-4-yl)-1,3-thiazol-2-yl]guanidine is sourced from PubChem (CID 87382897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).