1-[carbamimidoyl-(diaminomethylideneamino)sulfamoyl]-1-(diaminomethylideneamino)guanidine

C4H14N12O2S — CID 154405062

IUPAC1-[carbamimidoyl-(diaminomethylideneamino)sulfamoyl]-1-(diaminomethylideneamino)guanidine
SMILES[H]/N=C(\N)N(N=C(N)N)S(=O)(=O)N(N=C(N)N)/C(N)=N/[H]
InChIInChI=1S/C4H14N12O2S/c5-1(6)13-15(3(9)10)19(17,18)16(4(11)12)14-2(7)8/h(H3,9,10)(H3,11,12)(H4,5,6,13)(H4,7,8,14)
InChIKeyGDPHNAZHHDEGFH-UHFFFAOYSA-N
MW294.31 g/mol
LogP-5.00
Rot. Bonds4

About 1-[carbamimidoyl-(diaminomethylideneamino)sulfamoyl]-1-(diaminomethylideneamino)guanidine

1-[carbamimidoyl-(diaminomethylideneamino)sulfamoyl]-1-(diaminomethylideneamino)guanidine (PubChem CID 154405062) has the molecular formula C4H14N12O2S and a molecular weight of 294.31 g/mol. Its IUPAC name is 1-[carbamimidoyl-(diaminomethylideneamino)sulfamoyl]-1-(diaminomethylideneamino)guanidine.

Molecular Properties

Compound Name1-[carbamimidoyl-(diaminomethylideneamino)sulfamoyl]-1-(diaminomethylideneamino)guanidine
PubChem CID154405062
Molecular FormulaC4H14N12O2S
Molecular Weight294.31 g/mol
Exact Mass294.11
IUPAC Name1-[carbamimidoyl-(diaminomethylideneamino)sulfamoyl]-1-(diaminomethylideneamino)guanidine
SMILES[H]/N=C(\N)N(N=C(N)N)S(=O)(=O)N(N=C(N)N)/C(N)=N/[H]
InChIInChI=1S/C4H14N12O2S/c5-1(6)13-15(3(9)10)19(17,18)16(4(11)12)14-2(7)8/h(H3,9,10)(H3,11,12)(H4,5,6,13)(H4,7,8,14)
InChIKeyGDPHNAZHHDEGFH-UHFFFAOYSA-N
XLogP-5.00
TPSA269.16 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.31
LogP ≤ 5-5.00
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

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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Related Compounds

1-(diaminomethylideneamino)-1-prop-2-enylguanidine
CID 91460470
1-(diaminomethylideneamino)-1-(2,6-dimethylphenyl)guanidine
CID 71370563
1,3-diamino-1,3-dicarbamimidoylurea
CID 174816814
1,1-bis(ethenyl)guanidine
CID 174821814
copper;bis([N-(diaminomethylidene)carbamimidoyl]-methylazanide);sulfuric acid
CID 138396656
1-carbamimidamidoguanidine;1-(diaminomethylideneamino)-1-dodecylguanidine
CID 176538170
2-[carbamimidoyl(methyl)amino]-3,3,3-trideuteriopropanoic acid
CID 176514595
carbamimidate;palladium;dichloride
CID 102060497
calcium;carbamimidate;dichloride
CID 73456692
1-ethenyl-1-hydroxyguanidine;hydrochloride
CID 174443893
2-[carbamimidoyl(methyl)amino]-2-sulfoacetic acid
CID 140979869
2-[amino(carbamimidoyl)amino]propanoic acid
CID 21123865

Frequently Asked Questions

What is the IUPAC name of 1-[carbamimidoyl-(diaminomethylideneamino)sulfamoyl]-1-(diaminomethylideneamino)guanidine?
The IUPAC name of 1-[carbamimidoyl-(diaminomethylideneamino)sulfamoyl]-1-(diaminomethylideneamino)guanidine (CID 154405062) is 1-[carbamimidoyl-(diaminomethylideneamino)sulfamoyl]-1-(diaminomethylideneamino)guanidine.
What is the SMILES notation for 1-[carbamimidoyl-(diaminomethylideneamino)sulfamoyl]-1-(diaminomethylideneamino)guanidine?
The canonical SMILES for 1-[carbamimidoyl-(diaminomethylideneamino)sulfamoyl]-1-(diaminomethylideneamino)guanidine is [H]/N=C(\N)N(N=C(N)N)S(=O)(=O)N(N=C(N)N)/C(N)=N/[H].
What is the InChIKey of 1-[carbamimidoyl-(diaminomethylideneamino)sulfamoyl]-1-(diaminomethylideneamino)guanidine?
The InChIKey is GDPHNAZHHDEGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H14N12O2S/c5-1(6)13-15(3(9)10)19(17,18)16(4(11)12)14-2(7)8/h(H3,9,10)(H3,11,12)(H4,5,6,13)(H4,7,8,14).
What are the key properties of 1-[carbamimidoyl-(diaminomethylideneamino)sulfamoyl]-1-(diaminomethylideneamino)guanidine?
1-[carbamimidoyl-(diaminomethylideneamino)sulfamoyl]-1-(diaminomethylideneamino)guanidine has a molecular weight of 294.31 g/mol, XLogP of -5.00, 4 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[carbamimidoyl-(diaminomethylideneamino)sulfamoyl]-1-(diaminomethylideneamino)guanidine is sourced from PubChem (CID 154405062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).