3-[[3-(diaminomethylideneamino)phenyl]methylsulfanyl]-N'-sulfamoylpropanimidamide

C11H18N6O2S2 — CID 121321617

IUPAC3-[[3-(diaminomethylideneamino)phenyl]methylsulfanyl]-N'-sulfamoylpropanimidamide
SMILESNC(N)=Nc1cccc(CSCC/C(N)=N/S(N)(=O)=O)c1
InChIInChI=1S/C11H18N6O2S2/c12-10(17-21(15,18)19)4-5-20-7-8-2-1-3-9(6-8)16-11(13)14/h1-3,6H,4-5,7H2,(H2,12,17)(H4,13,14,16)(H2,15,18,19)
InChIKeyQFZFVOSBULWZON-UHFFFAOYSA-N
MW330.44 g/mol
LogP-0.22
Rot. Bonds7

About 3-[[3-(diaminomethylideneamino)phenyl]methylsulfanyl]-N'-sulfamoylpropanimidamide

3-[[3-(diaminomethylideneamino)phenyl]methylsulfanyl]-N'-sulfamoylpropanimidamide (PubChem CID 121321617) has the molecular formula C11H18N6O2S2 and a molecular weight of 330.44 g/mol. Its IUPAC name is 3-[[3-(diaminomethylideneamino)phenyl]methylsulfanyl]-N'-sulfamoylpropanimidamide.

Molecular Properties

Compound Name3-[[3-(diaminomethylideneamino)phenyl]methylsulfanyl]-N'-sulfamoylpropanimidamide
PubChem CID121321617
Molecular FormulaC11H18N6O2S2
Molecular Weight330.44 g/mol
Exact Mass330.09
IUPAC Name3-[[3-(diaminomethylideneamino)phenyl]methylsulfanyl]-N'-sulfamoylpropanimidamide
SMILESNC(N)=Nc1cccc(CSCC/C(N)=N/S(N)(=O)=O)c1
InChIInChI=1S/C11H18N6O2S2/c12-10(17-21(15,18)19)4-5-20-7-8-2-1-3-9(6-8)16-11(13)14/h1-3,6H,4-5,7H2,(H2,12,17)(H4,13,14,16)(H2,15,18,19)
InChIKeyQFZFVOSBULWZON-UHFFFAOYSA-N
XLogP-0.22
TPSA162.94 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 5-0.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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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Related Compounds

N'-aminosulfanyl-3-[[3-(diaminomethylideneamino)phenyl]methylsulfanyl]propanimidamide
CID 144769071
3-[[5-(diaminomethylideneamino)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide
CID 12853024
(Z)-but-2-enedioic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide
CID 56652724
2-[3-(2-hydroxyethyl)phenyl]guanidine
CID 18516973
2-acetyloxybenzoic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide
CID 11988382
bis(2-(3-methylphenyl)guanidine);sulfuric acid
CID 131842572
bismuth;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide;2-hydroxypropane-1,2,3-tricarboxylate
CID 19108549
[3-(diaminomethylideneamino)phenyl]methyl 4-tert-butylbenzoate
CID 139724618
2-[3-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]phenyl]guanidine
CID 68936157
3-[[3-(cyclopentylamino)-3-oxopropyl]sulfanylmethyl]benzamide
CID 75369768
N'-[3-(aminomethyl)phenyl]-2-methylsulfanylethanimidamide;dihydrobromide
CID 45261228
2-(3-methylsulfonylphenyl)guanidine;nitric acid
CID 67269255

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(diaminomethylideneamino)phenyl]methylsulfanyl]-N'-sulfamoylpropanimidamide?
The IUPAC name of 3-[[3-(diaminomethylideneamino)phenyl]methylsulfanyl]-N'-sulfamoylpropanimidamide (CID 121321617) is 3-[[3-(diaminomethylideneamino)phenyl]methylsulfanyl]-N'-sulfamoylpropanimidamide.
What is the SMILES notation for 3-[[3-(diaminomethylideneamino)phenyl]methylsulfanyl]-N'-sulfamoylpropanimidamide?
The canonical SMILES for 3-[[3-(diaminomethylideneamino)phenyl]methylsulfanyl]-N'-sulfamoylpropanimidamide is NC(N)=Nc1cccc(CSCC/C(N)=N/S(N)(=O)=O)c1.
What is the InChIKey of 3-[[3-(diaminomethylideneamino)phenyl]methylsulfanyl]-N'-sulfamoylpropanimidamide?
The InChIKey is QFZFVOSBULWZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N6O2S2/c12-10(17-21(15,18)19)4-5-20-7-8-2-1-3-9(6-8)16-11(13)14/h1-3,6H,4-5,7H2,(H2,12,17)(H4,13,14,16)(H2,15,18,19).
What are the key properties of 3-[[3-(diaminomethylideneamino)phenyl]methylsulfanyl]-N'-sulfamoylpropanimidamide?
3-[[3-(diaminomethylideneamino)phenyl]methylsulfanyl]-N'-sulfamoylpropanimidamide has a molecular weight of 330.44 g/mol, XLogP of -0.22, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(diaminomethylideneamino)phenyl]methylsulfanyl]-N'-sulfamoylpropanimidamide is sourced from PubChem (CID 121321617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).