2-[[4-(methylsulfonylmethyl)phenyl]methylideneamino]guanidine

C10H14N4O2S — CID 168591897

IUPAC2-[[4-(methylsulfonylmethyl)phenyl]methylideneamino]guanidine
SMILESCS(=O)(=O)Cc1ccc(C=NN=C(N)N)cc1
InChIInChI=1S/C10H14N4O2S/c1-17(15,16)7-9-4-2-8(3-5-9)6-13-14-10(11)12/h2-6H,7H2,1H3,(H4,11,12,14)
InChIKeyVUVGAMJQHLNFHX-UHFFFAOYSA-N
MW254.32 g/mol
LogP-0.16
Rot. Bonds4

About 2-[[4-(methylsulfonylmethyl)phenyl]methylideneamino]guanidine

2-[[4-(methylsulfonylmethyl)phenyl]methylideneamino]guanidine (PubChem CID 168591897) has the molecular formula C10H14N4O2S and a molecular weight of 254.32 g/mol. Its IUPAC name is 2-[[4-(methylsulfonylmethyl)phenyl]methylideneamino]guanidine.

Molecular Properties

Compound Name2-[[4-(methylsulfonylmethyl)phenyl]methylideneamino]guanidine
PubChem CID168591897
Molecular FormulaC10H14N4O2S
Molecular Weight254.32 g/mol
Exact Mass254.08
IUPAC Name2-[[4-(methylsulfonylmethyl)phenyl]methylideneamino]guanidine
SMILESCS(=O)(=O)Cc1ccc(C=NN=C(N)N)cc1
InChIInChI=1S/C10H14N4O2S/c1-17(15,16)7-9-4-2-8(3-5-9)6-13-14-10(11)12/h2-6H,7H2,1H3,(H4,11,12,14)
InChIKeyVUVGAMJQHLNFHX-UHFFFAOYSA-N
XLogP-0.16
TPSA110.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.32
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(methylsulfonylmethyl)phenyl]methylideneamino]guanidine?
The IUPAC name of 2-[[4-(methylsulfonylmethyl)phenyl]methylideneamino]guanidine (CID 168591897) is 2-[[4-(methylsulfonylmethyl)phenyl]methylideneamino]guanidine.
What is the SMILES notation for 2-[[4-(methylsulfonylmethyl)phenyl]methylideneamino]guanidine?
The canonical SMILES for 2-[[4-(methylsulfonylmethyl)phenyl]methylideneamino]guanidine is CS(=O)(=O)Cc1ccc(C=NN=C(N)N)cc1.
What is the InChIKey of 2-[[4-(methylsulfonylmethyl)phenyl]methylideneamino]guanidine?
The InChIKey is VUVGAMJQHLNFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O2S/c1-17(15,16)7-9-4-2-8(3-5-9)6-13-14-10(11)12/h2-6H,7H2,1H3,(H4,11,12,14).
What are the key properties of 2-[[4-(methylsulfonylmethyl)phenyl]methylideneamino]guanidine?
2-[[4-(methylsulfonylmethyl)phenyl]methylideneamino]guanidine has a molecular weight of 254.32 g/mol, XLogP of -0.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(methylsulfonylmethyl)phenyl]methylideneamino]guanidine is sourced from PubChem (CID 168591897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).