3-(methylcarbamothioylamino)propane-1-sulfonic acid

C5H12N2O3S2 — CID 121342410

IUPAC3-(methylcarbamothioylamino)propane-1-sulfonic acid
SMILESCNC(=S)NCCCS(=O)(=O)O
InChIInChI=1S/C5H12N2O3S2/c1-6-5(11)7-3-2-4-12(8,9)10/h2-4H2,1H3,(H2,6,7,11)(H,8,9,10)
InChIKeyQRNOMAYXNRNVIH-UHFFFAOYSA-N
MW212.30 g/mol
LogP-0.64
Rot. Bonds4

About 3-(methylcarbamothioylamino)propane-1-sulfonic acid

3-(methylcarbamothioylamino)propane-1-sulfonic acid (PubChem CID 121342410) has the molecular formula C5H12N2O3S2 and a molecular weight of 212.30 g/mol. Its IUPAC name is 3-(methylcarbamothioylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(methylcarbamothioylamino)propane-1-sulfonic acid
PubChem CID121342410
Molecular FormulaC5H12N2O3S2
Molecular Weight212.30 g/mol
Exact Mass212.03
IUPAC Name3-(methylcarbamothioylamino)propane-1-sulfonic acid
SMILESCNC(=S)NCCCS(=O)(=O)O
InChIInChI=1S/C5H12N2O3S2/c1-6-5(11)7-3-2-4-12(8,9)10/h2-4H2,1H3,(H2,6,7,11)(H,8,9,10)
InChIKeyQRNOMAYXNRNVIH-UHFFFAOYSA-N
XLogP-0.64
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.30
LogP ≤ 5-0.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-dodecyl-3-methylthiourea
CID 5151745
1-(3-hydroxypropyl)-3-methylthiourea
CID 11116216
1-[2-(dimethylsulfamoyl)ethyl]-3-methylthiourea
CID 106335688
buta-1,3-diene;methanamine;2-(methylcarbamothioylamino)ethanesulfonic acid;(3Z)-penta-1,3-diene
CID 145423393
(Z)-15-[[2-(methylamino)-2-oxoacetyl]amino]pentadec-10-ene-1-sulfonic acid
CID 118256706
16-[[4-(methylamino)-4-oxobutyl]amino]-16-oxohexadecane-1-sulfonic acid
CID 138712454
3-[(2-amino-2-methylpropanoyl)amino]propane-1-sulfonic acid
CID 59745216
1-(4-hydroxypentyl)-3-methylthiourea
CID 131206847
1-methyl-3-[3-(4-methylpiperazin-1-yl)propyl]thiourea
CID 12761702
3-(hexanoylamino)propane-1-sulfonic acid
CID 122611271
2-[[2-sulfanylidene-2-(2-sulfoethylamino)ethanethioyl]amino]ethanesulfonic acid
CID 3003899
potassium 3-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]propane-1-sulfonate
CID 58544823

Frequently Asked Questions

What is the IUPAC name of 3-(methylcarbamothioylamino)propane-1-sulfonic acid?
The IUPAC name of 3-(methylcarbamothioylamino)propane-1-sulfonic acid (CID 121342410) is 3-(methylcarbamothioylamino)propane-1-sulfonic acid.
What is the SMILES notation for 3-(methylcarbamothioylamino)propane-1-sulfonic acid?
The canonical SMILES for 3-(methylcarbamothioylamino)propane-1-sulfonic acid is CNC(=S)NCCCS(=O)(=O)O.
What is the InChIKey of 3-(methylcarbamothioylamino)propane-1-sulfonic acid?
The InChIKey is QRNOMAYXNRNVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2O3S2/c1-6-5(11)7-3-2-4-12(8,9)10/h2-4H2,1H3,(H2,6,7,11)(H,8,9,10).
What are the key properties of 3-(methylcarbamothioylamino)propane-1-sulfonic acid?
3-(methylcarbamothioylamino)propane-1-sulfonic acid has a molecular weight of 212.30 g/mol, XLogP of -0.64, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylcarbamothioylamino)propane-1-sulfonic acid is sourced from PubChem (CID 121342410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).