1-(diaminomethylidene)-2-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]guanidine

C13H21N7O2S — CID 168603179

IUPAC1-(diaminomethylidene)-2-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]guanidine
SMILESCS(=O)(=O)N1CCN(c2ccccc2/N=C(\N)N=C(N)N)CC1
InChIInChI=1S/C13H21N7O2S/c1-23(21,22)20-8-6-19(7-9-20)11-5-3-2-4-10(11)17-13(16)18-12(14)15/h2-5H,6-9H2,1H3,(H6,14,15,16,17,18)
InChIKeySIXFDSFLMALGKD-UHFFFAOYSA-N
MW339.43 g/mol
LogP-1.01
Rot. Bonds3

About 1-(diaminomethylidene)-2-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]guanidine

1-(diaminomethylidene)-2-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]guanidine (PubChem CID 168603179) has the molecular formula C13H21N7O2S and a molecular weight of 339.43 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]guanidine.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]guanidine
PubChem CID168603179
Molecular FormulaC13H21N7O2S
Molecular Weight339.43 g/mol
Exact Mass339.15
IUPAC Name1-(diaminomethylidene)-2-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]guanidine
SMILESCS(=O)(=O)N1CCN(c2ccccc2/N=C(\N)N=C(N)N)CC1
InChIInChI=1S/C13H21N7O2S/c1-23(21,22)20-8-6-19(7-9-20)11-5-3-2-4-10(11)17-13(16)18-12(14)15/h2-5H,6-9H2,1H3,(H6,14,15,16,17,18)
InChIKeySIXFDSFLMALGKD-UHFFFAOYSA-N
XLogP-1.01
TPSA143.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 5-1.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-methylsulfonylpiperazin-1-yl)benzamide
CID 153409878
ethyl 1-[2-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]piperidine-4-carboxylate
CID 168606075
(3R)-1-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 94671849
N-methyl-2-(4-methylsulfonylpiperazin-1-yl)aniline
CID 71142174
1-(2-methylsulfanylphenyl)-4-methylsulfonylpiperazine
CID 3824582
2-amino-3-(4-methylsulfonylpiperazin-1-yl)benzoic acid
CID 115546018
N-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]ethanamine
CID 62994127
(1R)-1-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]propan-1-ol
CID 103960112
1-(diaminomethylidene)-2-(2-methylphenyl)guanidine;isocyanic acid
CID 176527766
3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(azepan-1-yl)benzoic acid
CID 168602247
1-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]butan-2-amine
CID 63794003
2-chloro-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide
CID 8559994

Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-2-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]guanidine?
The IUPAC name of 1-(diaminomethylidene)-2-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]guanidine (CID 168603179) is 1-(diaminomethylidene)-2-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]guanidine.
What is the SMILES notation for 1-(diaminomethylidene)-2-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]guanidine?
The canonical SMILES for 1-(diaminomethylidene)-2-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]guanidine is CS(=O)(=O)N1CCN(c2ccccc2/N=C(\N)N=C(N)N)CC1.
What is the InChIKey of 1-(diaminomethylidene)-2-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]guanidine?
The InChIKey is SIXFDSFLMALGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N7O2S/c1-23(21,22)20-8-6-19(7-9-20)11-5-3-2-4-10(11)17-13(16)18-12(14)15/h2-5H,6-9H2,1H3,(H6,14,15,16,17,18).
What are the key properties of 1-(diaminomethylidene)-2-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]guanidine?
1-(diaminomethylidene)-2-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]guanidine has a molecular weight of 339.43 g/mol, XLogP of -1.01, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]guanidine is sourced from PubChem (CID 168603179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).