4-amino-3-carbamothioyl-3-(dimethylamino)-4-sulfanylidenebutane-1-sulfonic acid

C7H15N3O3S3 — CID 134364703

IUPAC4-amino-3-carbamothioyl-3-(dimethylamino)-4-sulfanylidenebutane-1-sulfonic acid
SMILESCN(C)C(CCS(=O)(=O)O)(C(N)=S)C(N)=S
InChIInChI=1S/C7H15N3O3S3/c1-10(2)7(5(8)14,6(9)15)3-4-16(11,12)13/h3-4H2,1-2H3,(H2,8,14)(H2,9,15)(H,11,12,13)
InChIKeyPWYKDEUBVCXJSL-UHFFFAOYSA-N
MW285.42 g/mol
LogP-0.86
Rot. Bonds6

About 4-amino-3-carbamothioyl-3-(dimethylamino)-4-sulfanylidenebutane-1-sulfonic acid

4-amino-3-carbamothioyl-3-(dimethylamino)-4-sulfanylidenebutane-1-sulfonic acid (PubChem CID 134364703) has the molecular formula C7H15N3O3S3 and a molecular weight of 285.42 g/mol. Its IUPAC name is 4-amino-3-carbamothioyl-3-(dimethylamino)-4-sulfanylidenebutane-1-sulfonic acid.

Molecular Properties

Compound Name4-amino-3-carbamothioyl-3-(dimethylamino)-4-sulfanylidenebutane-1-sulfonic acid
PubChem CID134364703
Molecular FormulaC7H15N3O3S3
Molecular Weight285.42 g/mol
Exact Mass285.03
IUPAC Name4-amino-3-carbamothioyl-3-(dimethylamino)-4-sulfanylidenebutane-1-sulfonic acid
SMILESCN(C)C(CCS(=O)(=O)O)(C(N)=S)C(N)=S
InChIInChI=1S/C7H15N3O3S3/c1-10(2)7(5(8)14,6(9)15)3-4-16(11,12)13/h3-4H2,1-2H3,(H2,8,14)(H2,9,15)(H,11,12,13)
InChIKeyPWYKDEUBVCXJSL-UHFFFAOYSA-N
XLogP-0.86
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.42
LogP ≤ 5-0.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-carbamothioyl-3-(dimethylamino)-4-sulfanylidenebutane-1-sulfonic acid?
The IUPAC name of 4-amino-3-carbamothioyl-3-(dimethylamino)-4-sulfanylidenebutane-1-sulfonic acid (CID 134364703) is 4-amino-3-carbamothioyl-3-(dimethylamino)-4-sulfanylidenebutane-1-sulfonic acid.
What is the SMILES notation for 4-amino-3-carbamothioyl-3-(dimethylamino)-4-sulfanylidenebutane-1-sulfonic acid?
The canonical SMILES for 4-amino-3-carbamothioyl-3-(dimethylamino)-4-sulfanylidenebutane-1-sulfonic acid is CN(C)C(CCS(=O)(=O)O)(C(N)=S)C(N)=S.
What is the InChIKey of 4-amino-3-carbamothioyl-3-(dimethylamino)-4-sulfanylidenebutane-1-sulfonic acid?
The InChIKey is PWYKDEUBVCXJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3O3S3/c1-10(2)7(5(8)14,6(9)15)3-4-16(11,12)13/h3-4H2,1-2H3,(H2,8,14)(H2,9,15)(H,11,12,13).
What are the key properties of 4-amino-3-carbamothioyl-3-(dimethylamino)-4-sulfanylidenebutane-1-sulfonic acid?
4-amino-3-carbamothioyl-3-(dimethylamino)-4-sulfanylidenebutane-1-sulfonic acid has a molecular weight of 285.42 g/mol, XLogP of -0.86, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-carbamothioyl-3-(dimethylamino)-4-sulfanylidenebutane-1-sulfonic acid is sourced from PubChem (CID 134364703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).