sodium;1-(carbamothioylamino)propane-1-sulfonic acid;hydride

C4H11N2NaO3S2 — CID 175370370

IUPACsodium;1-(carbamothioylamino)propane-1-sulfonic acid;hydride
SMILESCCC(NC(N)=S)S(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C4H10N2O3S2.Na.H/c1-2-3(6-4(5)10)11(7,8)9;;/h3H,2H2,1H3,(H3,5,6,10)(H,7,8,9);;/q;+1;-1
InChIKeyXPYFQFGYEQXQPX-UHFFFAOYSA-N
MW222.27 g/mol
LogP-3.44
Rot. Bonds3

About sodium;1-(carbamothioylamino)propane-1-sulfonic acid;hydride

sodium;1-(carbamothioylamino)propane-1-sulfonic acid;hydride (PubChem CID 175370370) has the molecular formula C4H11N2NaO3S2 and a molecular weight of 222.27 g/mol. Its IUPAC name is sodium;1-(carbamothioylamino)propane-1-sulfonic acid;hydride.

Molecular Properties

Compound Namesodium;1-(carbamothioylamino)propane-1-sulfonic acid;hydride
PubChem CID175370370
Molecular FormulaC4H11N2NaO3S2
Molecular Weight222.27 g/mol
Exact Mass222.01
IUPAC Namesodium;1-(carbamothioylamino)propane-1-sulfonic acid;hydride
SMILESCCC(NC(N)=S)S(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C4H10N2O3S2.Na.H/c1-2-3(6-4(5)10)11(7,8)9;;/h3H,2H2,1H3,(H3,5,6,10)(H,7,8,9);;/q;+1;-1
InChIKeyXPYFQFGYEQXQPX-UHFFFAOYSA-N
XLogP-3.44
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 5-3.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-hydrazinylpropane-1-sulfonic acid
CID 15566458
sodium;1-[(5-amino-2-methylidene-5-oxopent-3-enoyl)amino]propane-1-sulfonic acid;prop-2-enoate
CID 87880986
1-amino-1-sulfanylidenebutane-2-sulfonic acid
CID 151185934
1-[[(2S)-2-amino-3-methylbutanoyl]amino]propane-1-sulfonic acid
CID 175966630
CID 160940736
CID 160940736
1-(hexadecanoylamino)propane-1-sulfonic acid
CID 156636169
1-(cyclopentylamino)propane-1-sulfonic acid
CID 157022860
methylthiourea;sulfuric acid
CID 22711292
1-[(4-methylcyclohexyl)amino]propane-1-sulfonic acid
CID 121482028
ethyl 3-(carbamothioylamino)pentanoate
CID 142892451
ethyl 2-(carbamothioylamino)propanoate
CID 61498979
sodium;hydride;1-(methylamino)propane-2-sulfonic acid
CID 174188529

Frequently Asked Questions

What is the IUPAC name of sodium;1-(carbamothioylamino)propane-1-sulfonic acid;hydride?
The IUPAC name of sodium;1-(carbamothioylamino)propane-1-sulfonic acid;hydride (CID 175370370) is sodium;1-(carbamothioylamino)propane-1-sulfonic acid;hydride.
What is the SMILES notation for sodium;1-(carbamothioylamino)propane-1-sulfonic acid;hydride?
The canonical SMILES for sodium;1-(carbamothioylamino)propane-1-sulfonic acid;hydride is CCC(NC(N)=S)S(=O)(=O)O.[H-].[Na+].
What is the InChIKey of sodium;1-(carbamothioylamino)propane-1-sulfonic acid;hydride?
The InChIKey is XPYFQFGYEQXQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N2O3S2.Na.H/c1-2-3(6-4(5)10)11(7,8)9;;/h3H,2H2,1H3,(H3,5,6,10)(H,7,8,9);;/q;+1;-1.
What are the key properties of sodium;1-(carbamothioylamino)propane-1-sulfonic acid;hydride?
sodium;1-(carbamothioylamino)propane-1-sulfonic acid;hydride has a molecular weight of 222.27 g/mol, XLogP of -3.44, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-(carbamothioylamino)propane-1-sulfonic acid;hydride is sourced from PubChem (CID 175370370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).