2-[2-(1,2-benzothiazol-3-ylamino)ethyl]-1-pyrimidin-2-ylguanidine

C14H15N7S — CID 57453283

IUPAC2-[2-(1,2-benzothiazol-3-ylamino)ethyl]-1-pyrimidin-2-ylguanidine
SMILESN/C(=N\CCNc1nsc2ccccc12)Nc1ncccn1
InChIInChI=1S/C14H15N7S/c15-13(20-14-18-6-3-7-19-14)17-9-8-16-12-10-4-1-2-5-11(10)22-21-12/h1-7H,8-9H2,(H,16,21)(H3,15,17,18,19,20)
InChIKeyUGJQGCZHXKJOHK-UHFFFAOYSA-N
MW313.39 g/mol
LogP1.92
Rot. Bonds5

About 2-[2-(1,2-benzothiazol-3-ylamino)ethyl]-1-pyrimidin-2-ylguanidine

2-[2-(1,2-benzothiazol-3-ylamino)ethyl]-1-pyrimidin-2-ylguanidine (PubChem CID 57453283) has the molecular formula C14H15N7S and a molecular weight of 313.39 g/mol. Its IUPAC name is 2-[2-(1,2-benzothiazol-3-ylamino)ethyl]-1-pyrimidin-2-ylguanidine.

Molecular Properties

Compound Name2-[2-(1,2-benzothiazol-3-ylamino)ethyl]-1-pyrimidin-2-ylguanidine
PubChem CID57453283
Molecular FormulaC14H15N7S
Molecular Weight313.39 g/mol
Exact Mass313.11
IUPAC Name2-[2-(1,2-benzothiazol-3-ylamino)ethyl]-1-pyrimidin-2-ylguanidine
SMILESN/C(=N\CCNc1nsc2ccccc12)Nc1ncccn1
InChIInChI=1S/C14H15N7S/c15-13(20-14-18-6-3-7-19-14)17-9-8-16-12-10-4-1-2-5-11(10)22-21-12/h1-7H,8-9H2,(H,16,21)(H3,15,17,18,19,20)
InChIKeyUGJQGCZHXKJOHK-UHFFFAOYSA-N
XLogP1.92
TPSA101.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[2-(1,2-benzothiazol-3-ylamino)ethyl]-1-pyrimidin-2-ylguanidine?
The IUPAC name of 2-[2-(1,2-benzothiazol-3-ylamino)ethyl]-1-pyrimidin-2-ylguanidine (CID 57453283) is 2-[2-(1,2-benzothiazol-3-ylamino)ethyl]-1-pyrimidin-2-ylguanidine.
What is the SMILES notation for 2-[2-(1,2-benzothiazol-3-ylamino)ethyl]-1-pyrimidin-2-ylguanidine?
The canonical SMILES for 2-[2-(1,2-benzothiazol-3-ylamino)ethyl]-1-pyrimidin-2-ylguanidine is N/C(=N\CCNc1nsc2ccccc12)Nc1ncccn1.
What is the InChIKey of 2-[2-(1,2-benzothiazol-3-ylamino)ethyl]-1-pyrimidin-2-ylguanidine?
The InChIKey is UGJQGCZHXKJOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N7S/c15-13(20-14-18-6-3-7-19-14)17-9-8-16-12-10-4-1-2-5-11(10)22-21-12/h1-7H,8-9H2,(H,16,21)(H3,15,17,18,19,20).
What are the key properties of 2-[2-(1,2-benzothiazol-3-ylamino)ethyl]-1-pyrimidin-2-ylguanidine?
2-[2-(1,2-benzothiazol-3-ylamino)ethyl]-1-pyrimidin-2-ylguanidine has a molecular weight of 313.39 g/mol, XLogP of 1.92, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,2-benzothiazol-3-ylamino)ethyl]-1-pyrimidin-2-ylguanidine is sourced from PubChem (CID 57453283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).