4-amino-3-carbamothioyl-4-sulfanylidenebutane-1-sulfonic acid

C5H10N2O3S3 — CID 141134522

IUPAC4-amino-3-carbamothioyl-4-sulfanylidenebutane-1-sulfonic acid
SMILESNC(=S)C(CCS(=O)(=O)O)C(N)=S
InChIInChI=1S/C5H10N2O3S3/c6-4(11)3(5(7)12)1-2-13(8,9)10/h3H,1-2H2,(H2,6,11)(H2,7,12)(H,8,9,10)
InChIKeyVQRKVZHNYCWXKC-UHFFFAOYSA-N
MW242.35 g/mol
LogP-0.55
Rot. Bonds5

About 4-amino-3-carbamothioyl-4-sulfanylidenebutane-1-sulfonic acid

4-amino-3-carbamothioyl-4-sulfanylidenebutane-1-sulfonic acid (PubChem CID 141134522) has the molecular formula C5H10N2O3S3 and a molecular weight of 242.35 g/mol. Its IUPAC name is 4-amino-3-carbamothioyl-4-sulfanylidenebutane-1-sulfonic acid.

Molecular Properties

Compound Name4-amino-3-carbamothioyl-4-sulfanylidenebutane-1-sulfonic acid
PubChem CID141134522
Molecular FormulaC5H10N2O3S3
Molecular Weight242.35 g/mol
Exact Mass241.99
IUPAC Name4-amino-3-carbamothioyl-4-sulfanylidenebutane-1-sulfonic acid
SMILESNC(=S)C(CCS(=O)(=O)O)C(N)=S
InChIInChI=1S/C5H10N2O3S3/c6-4(11)3(5(7)12)1-2-13(8,9)10/h3H,1-2H2,(H2,6,11)(H2,7,12)(H,8,9,10)
InChIKeyVQRKVZHNYCWXKC-UHFFFAOYSA-N
XLogP-0.55
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.35
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

pentane-1,3,5-trisulfonic acid
CID 89390936
CID 87787087
CID 87787087
3,5-diaminopentane-1-sulfonic acid
CID 87163288
2-(carbamothioylamino)ethanesulfonic acid
CID 18341768
3,4-bis(fluoromethyl)hexane-1,6-disulfonic acid
CID 123248968
lithium;hydride;3-methylbutane-1-sulfonic acid
CID 174653708
3,3-bis(sulfanyl)propane-1-sulfonic acid;zinc
CID 174835791
(3S)-3-amino-4-[[(2S)-2-amino-4-sulfobutyl]disulfanyl]butane-1-sulfonic acid
CID 24851355
2-(2-sulfoethoxycarbothioyloxy)ethanesulfonic acid
CID 4604060
hydrazine;propane-1-sulfonic acid
CID 159325511
ethane-1,2-disulfonic acid;methane
CID 161397392
(3S)-3-amino-5-methylhexane-1-sulfonic acid
CID 58052699

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-carbamothioyl-4-sulfanylidenebutane-1-sulfonic acid?
The IUPAC name of 4-amino-3-carbamothioyl-4-sulfanylidenebutane-1-sulfonic acid (CID 141134522) is 4-amino-3-carbamothioyl-4-sulfanylidenebutane-1-sulfonic acid.
What is the SMILES notation for 4-amino-3-carbamothioyl-4-sulfanylidenebutane-1-sulfonic acid?
The canonical SMILES for 4-amino-3-carbamothioyl-4-sulfanylidenebutane-1-sulfonic acid is NC(=S)C(CCS(=O)(=O)O)C(N)=S.
What is the InChIKey of 4-amino-3-carbamothioyl-4-sulfanylidenebutane-1-sulfonic acid?
The InChIKey is VQRKVZHNYCWXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2O3S3/c6-4(11)3(5(7)12)1-2-13(8,9)10/h3H,1-2H2,(H2,6,11)(H2,7,12)(H,8,9,10).
What are the key properties of 4-amino-3-carbamothioyl-4-sulfanylidenebutane-1-sulfonic acid?
4-amino-3-carbamothioyl-4-sulfanylidenebutane-1-sulfonic acid has a molecular weight of 242.35 g/mol, XLogP of -0.55, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-carbamothioyl-4-sulfanylidenebutane-1-sulfonic acid is sourced from PubChem (CID 141134522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).