potassium 3-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]propane-1-sulfonate

C10H19KN6O3S3 — CID 58544823

IUPACpotassium 3-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]propane-1-sulfonate
SMILESCNC(=S)N/N=C(C)/C(C)=N/NC(=S)NCCCS(=O)(=O)[O-].[K+]
InChIInChI=1S/C10H20N6O3S3.K/c1-7(13-15-9(20)11-3)8(2)14-16-10(21)12-5-4-6-22(17,18)19;/h4-6H2,1-3H3,(H2,11,15,20)(H2,12,16,21)(H,17,18,19);/q;+1/p-1/b13-7+,14-8+;
InChIKeyMEMPYMIAPXAEBM-IOJPAMHKSA-M
MW406.60 g/mol
LogP-3.76
Rot. Bonds7

About potassium 3-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]propane-1-sulfonate

potassium 3-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]propane-1-sulfonate (PubChem CID 58544823) has the molecular formula C10H19KN6O3S3 and a molecular weight of 406.60 g/mol. Its IUPAC name is potassium 3-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]propane-1-sulfonate.

Molecular Properties

Compound Namepotassium 3-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]propane-1-sulfonate
PubChem CID58544823
Molecular FormulaC10H19KN6O3S3
Molecular Weight406.60 g/mol
Exact Mass406.03
IUPAC Namepotassium 3-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]propane-1-sulfonate
SMILESCNC(=S)N/N=C(C)/C(C)=N/NC(=S)NCCCS(=O)(=O)[O-].[K+]
InChIInChI=1S/C10H20N6O3S3.K/c1-7(13-15-9(20)11-3)8(2)14-16-10(21)12-5-4-6-22(17,18)19;/h4-6H2,1-3H3,(H2,11,15,20)(H2,12,16,21)(H,17,18,19);/q;+1/p-1/b13-7+,14-8+;
InChIKeyMEMPYMIAPXAEBM-IOJPAMHKSA-M
XLogP-3.76
TPSA130.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.60
LogP ≤ 5-3.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea
CID 6399159
1-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea
CID 88871351
1-[2-(dimethylamino)ethyl]-3-[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea
CID 75180990
3-(methylcarbamothioylamino)propane-1-sulfonic acid
CID 121342410
calcium 3-acetamidopropane-1-sulfonate
CID 21123437
1-methyl-3-[(E)-[(4E)-4-(methylcarbamothioylhydrazinylidene)-3-oxopentan-2-ylidene]amino]thiourea
CID 177462498
[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]azanide;rhenium
CID 172957953
2-(methylcarbamothioylhydrazinylidene)propanoic acid
CID 5000662
1-[2-(3,4-dihydroxyphenyl)ethyl]-3-[(Z)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea
CID 46234716
4-acetamidobutane-1-sulfonate
CID 21045154
O-methyl N-[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioate
CID 146412124
lithium 3-(methylamino)propane-1-sulfonate
CID 118522959

Frequently Asked Questions

What is the IUPAC name of potassium 3-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]propane-1-sulfonate?
The IUPAC name of potassium 3-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]propane-1-sulfonate (CID 58544823) is potassium 3-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]propane-1-sulfonate.
What is the SMILES notation for potassium 3-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]propane-1-sulfonate?
The canonical SMILES for potassium 3-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]propane-1-sulfonate is CNC(=S)N/N=C(C)/C(C)=N/NC(=S)NCCCS(=O)(=O)[O-].[K+].
What is the InChIKey of potassium 3-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]propane-1-sulfonate?
The InChIKey is MEMPYMIAPXAEBM-IOJPAMHKSA-M. The full InChI is InChI=1S/C10H20N6O3S3.K/c1-7(13-15-9(20)11-3)8(2)14-16-10(21)12-5-4-6-22(17,18)19;/h4-6H2,1-3H3,(H2,11,15,20)(H2,12,16,21)(H,17,18,19);/q;+1/p-1/b13-7+,14-8+;.
What are the key properties of potassium 3-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]propane-1-sulfonate?
potassium 3-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]propane-1-sulfonate has a molecular weight of 406.60 g/mol, XLogP of -3.76, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]propane-1-sulfonate is sourced from PubChem (CID 58544823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).