2-(phenylsulfanylmethyl)guanidine

C8H11N3S — CID 54067795

IUPAC2-(phenylsulfanylmethyl)guanidine
SMILESNC(N)=NCSc1ccccc1
InChIInChI=1S/C8H11N3S/c9-8(10)11-6-12-7-4-2-1-3-5-7/h1-5H,6H2,(H4,9,10,11)
InChIKeyBTOQIZWKVRPUJC-UHFFFAOYSA-N
MW181.26 g/mol
LogP1.01
Rot. Bonds3

About 2-(phenylsulfanylmethyl)guanidine

2-(phenylsulfanylmethyl)guanidine (PubChem CID 54067795) has the molecular formula C8H11N3S and a molecular weight of 181.26 g/mol. Its IUPAC name is 2-(phenylsulfanylmethyl)guanidine.

Molecular Properties

Compound Name2-(phenylsulfanylmethyl)guanidine
PubChem CID54067795
Molecular FormulaC8H11N3S
Molecular Weight181.26 g/mol
Exact Mass181.07
IUPAC Name2-(phenylsulfanylmethyl)guanidine
SMILESNC(N)=NCSc1ccccc1
InChIInChI=1S/C8H11N3S/c9-8(10)11-6-12-7-4-2-1-3-5-7/h1-5H,6H2,(H4,9,10,11)
InChIKeyBTOQIZWKVRPUJC-UHFFFAOYSA-N
XLogP1.01
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-(phenylsulfanylmethyl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(phenylsulfanylmethyl)guanidine?
The IUPAC name of 2-(phenylsulfanylmethyl)guanidine (CID 54067795) is 2-(phenylsulfanylmethyl)guanidine.
What is the SMILES notation for 2-(phenylsulfanylmethyl)guanidine?
The canonical SMILES for 2-(phenylsulfanylmethyl)guanidine is NC(N)=NCSc1ccccc1.
What is the InChIKey of 2-(phenylsulfanylmethyl)guanidine?
The InChIKey is BTOQIZWKVRPUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3S/c9-8(10)11-6-12-7-4-2-1-3-5-7/h1-5H,6H2,(H4,9,10,11).
What are the key properties of 2-(phenylsulfanylmethyl)guanidine?
2-(phenylsulfanylmethyl)guanidine has a molecular weight of 181.26 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenylsulfanylmethyl)guanidine is sourced from PubChem (CID 54067795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).