1-(diaminomethylidene)-2-[(4-methylsulfonylphenyl)methyl]guanidine

C10H15N5O2S — CID 83035929

IUPAC1-(diaminomethylidene)-2-[(4-methylsulfonylphenyl)methyl]guanidine
SMILESCS(=O)(=O)c1ccc(C/N=C(\N)N=C(N)N)cc1
InChIInChI=1S/C10H15N5O2S/c1-18(16,17)8-4-2-7(3-5-8)6-14-10(13)15-9(11)12/h2-5H,6H2,1H3,(H6,11,12,13,14,15)
InChIKeyVTXUGXBXFMVAKA-UHFFFAOYSA-N
MW269.33 g/mol
LogP-0.82
Rot. Bonds3

About 1-(diaminomethylidene)-2-[(4-methylsulfonylphenyl)methyl]guanidine

1-(diaminomethylidene)-2-[(4-methylsulfonylphenyl)methyl]guanidine (PubChem CID 83035929) has the molecular formula C10H15N5O2S and a molecular weight of 269.33 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-[(4-methylsulfonylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-[(4-methylsulfonylphenyl)methyl]guanidine
PubChem CID83035929
Molecular FormulaC10H15N5O2S
Molecular Weight269.33 g/mol
Exact Mass269.09
IUPAC Name1-(diaminomethylidene)-2-[(4-methylsulfonylphenyl)methyl]guanidine
SMILESCS(=O)(=O)c1ccc(C/N=C(\N)N=C(N)N)cc1
InChIInChI=1S/C10H15N5O2S/c1-18(16,17)8-4-2-7(3-5-8)6-14-10(13)15-9(11)12/h2-5H,6H2,1H3,(H6,11,12,13,14,15)
InChIKeyVTXUGXBXFMVAKA-UHFFFAOYSA-N
XLogP-0.82
TPSA136.92 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 5-0.82
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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Related Compounds

2-[(4-bromophenyl)methyl]-1-(diaminomethylidene)guanidine;hydrochloride
CID 11971697
1-cyclopropyl-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 62364011
2-benzyl-1-(4-methylsulfonylphenyl)guanidine
CID 130567654
1-(3,4-dimethylphenyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111045047
1-(6-methylheptan-2-yl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111045053
2-(4-methylsulfonylphenyl)ethanethioamide
CID 83969581
(4-methylsulfonylphenyl)sulfonyl 2-(diaminomethylideneamino)acetate
CID 57252440
2-[(4-bromo-3-methylphenyl)methyl]-1-(diaminomethylidene)guanidine
CID 118466297
[4-[4-[[[amino-(diaminomethylideneamino)methylidene]amino]methyl]phenyl]phenyl]-triphenylphosphanium
CID 129056312
4-(4-methylsulfonylphenyl)butanamide
CID 66848825
1-ethyl-4-methylsulfonylbenzene
CID 143759723
tert-butyl 4-[N'-[(4-methylsulfonylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111045093

Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-2-[(4-methylsulfonylphenyl)methyl]guanidine?
The IUPAC name of 1-(diaminomethylidene)-2-[(4-methylsulfonylphenyl)methyl]guanidine (CID 83035929) is 1-(diaminomethylidene)-2-[(4-methylsulfonylphenyl)methyl]guanidine.
What is the SMILES notation for 1-(diaminomethylidene)-2-[(4-methylsulfonylphenyl)methyl]guanidine?
The canonical SMILES for 1-(diaminomethylidene)-2-[(4-methylsulfonylphenyl)methyl]guanidine is CS(=O)(=O)c1ccc(C/N=C(\N)N=C(N)N)cc1.
What is the InChIKey of 1-(diaminomethylidene)-2-[(4-methylsulfonylphenyl)methyl]guanidine?
The InChIKey is VTXUGXBXFMVAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5O2S/c1-18(16,17)8-4-2-7(3-5-8)6-14-10(13)15-9(11)12/h2-5H,6H2,1H3,(H6,11,12,13,14,15).
What are the key properties of 1-(diaminomethylidene)-2-[(4-methylsulfonylphenyl)methyl]guanidine?
1-(diaminomethylidene)-2-[(4-methylsulfonylphenyl)methyl]guanidine has a molecular weight of 269.33 g/mol, XLogP of -0.82, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-[(4-methylsulfonylphenyl)methyl]guanidine is sourced from PubChem (CID 83035929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).