1-[1-[[amino(methyl)amino]methylideneamino]ethenyl]-3-(4-sulfamoylphenyl)urea

C11H16N6O3S — CID 66664417

IUPAC1-[1-[[amino(methyl)amino]methylideneamino]ethenyl]-3-(4-sulfamoylphenyl)urea
SMILESC=C(N=CN(C)N)NC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C11H16N6O3S/c1-8(14-7-17(2)12)15-11(18)16-9-3-5-10(6-4-9)21(13,19)20/h3-7H,1,12H2,2H3,(H2,13,19,20)(H2,15,16,18)
InChIKeyDCMJXOOELCOCFN-UHFFFAOYSA-N
MW312.36 g/mol
LogP-0.24
Rot. Bonds5

About 1-[1-[[amino(methyl)amino]methylideneamino]ethenyl]-3-(4-sulfamoylphenyl)urea

1-[1-[[amino(methyl)amino]methylideneamino]ethenyl]-3-(4-sulfamoylphenyl)urea (PubChem CID 66664417) has the molecular formula C11H16N6O3S and a molecular weight of 312.36 g/mol. Its IUPAC name is 1-[1-[[amino(methyl)amino]methylideneamino]ethenyl]-3-(4-sulfamoylphenyl)urea.

Molecular Properties

Compound Name1-[1-[[amino(methyl)amino]methylideneamino]ethenyl]-3-(4-sulfamoylphenyl)urea
PubChem CID66664417
Molecular FormulaC11H16N6O3S
Molecular Weight312.36 g/mol
Exact Mass312.10
IUPAC Name1-[1-[[amino(methyl)amino]methylideneamino]ethenyl]-3-(4-sulfamoylphenyl)urea
SMILESC=C(N=CN(C)N)NC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C11H16N6O3S/c1-8(14-7-17(2)12)15-11(18)16-9-3-5-10(6-4-9)21(13,19)20/h3-7H,1,12H2,2H3,(H2,13,19,20)(H2,15,16,18)
InChIKeyDCMJXOOELCOCFN-UHFFFAOYSA-N
XLogP-0.24
TPSA142.91 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 5-0.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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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Related Compounds

1-carbamoyl-3-(4-sulfamoylphenyl)urea
CID 86191002
[(4-sulfamoylphenyl)carbamoylamino] 2-methylprop-2-enoate
CID 175278982
2-hydroxyimino-N-(4-sulfamoylphenyl)acetamide
CID 53396757
1-(2-oxoethyl)-3-(4-sulfamoylphenyl)urea
CID 146027008
1-pyridin-4-yl-3-(4-sulfamoylphenyl)urea
CID 108892683
1-(3-methylbutan-2-yl)-3-(4-sulfamoylphenyl)urea
CID 47120702
1-[(E)-2-methylbut-1-enyl]-3-(4-sulfamoylphenyl)urea
CID 108914242
1-(4-sulfamoylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 2813478
1-(4-ethoxyphenyl)-3-(4-sulfamoylphenyl)urea
CID 27870041
1-(2-cyanophenyl)-1-methyl-3-(4-sulfamoylphenyl)urea
CID 123439376
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(4-sulfamoylphenyl)urea
CID 27869210
4-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]pentanoic acid
CID 5207855

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[amino(methyl)amino]methylideneamino]ethenyl]-3-(4-sulfamoylphenyl)urea?
The IUPAC name of 1-[1-[[amino(methyl)amino]methylideneamino]ethenyl]-3-(4-sulfamoylphenyl)urea (CID 66664417) is 1-[1-[[amino(methyl)amino]methylideneamino]ethenyl]-3-(4-sulfamoylphenyl)urea.
What is the SMILES notation for 1-[1-[[amino(methyl)amino]methylideneamino]ethenyl]-3-(4-sulfamoylphenyl)urea?
The canonical SMILES for 1-[1-[[amino(methyl)amino]methylideneamino]ethenyl]-3-(4-sulfamoylphenyl)urea is C=C(N=CN(C)N)NC(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 1-[1-[[amino(methyl)amino]methylideneamino]ethenyl]-3-(4-sulfamoylphenyl)urea?
The InChIKey is DCMJXOOELCOCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6O3S/c1-8(14-7-17(2)12)15-11(18)16-9-3-5-10(6-4-9)21(13,19)20/h3-7H,1,12H2,2H3,(H2,13,19,20)(H2,15,16,18).
What are the key properties of 1-[1-[[amino(methyl)amino]methylideneamino]ethenyl]-3-(4-sulfamoylphenyl)urea?
1-[1-[[amino(methyl)amino]methylideneamino]ethenyl]-3-(4-sulfamoylphenyl)urea has a molecular weight of 312.36 g/mol, XLogP of -0.24, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[amino(methyl)amino]methylideneamino]ethenyl]-3-(4-sulfamoylphenyl)urea is sourced from PubChem (CID 66664417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).