(sulfanylcarbonylamino)methylcarbamothioic S-acid

C3H6N2O2S2 — CID 88830806

IUPAC(sulfanylcarbonylamino)methylcarbamothioic S-acid
SMILESO=C(S)NCNC(=O)S
InChIInChI=1S/C3H6N2O2S2/c6-2(8)4-1-5-3(7)9/h1H2,(H2,4,6,8)(H2,5,7,9)
InChIKeyFNOKMRYGHIBJRK-UHFFFAOYSA-N
MW166.23 g/mol
LogP0.22
Rot. Bonds2

About (sulfanylcarbonylamino)methylcarbamothioic S-acid

(sulfanylcarbonylamino)methylcarbamothioic S-acid (PubChem CID 88830806) has the molecular formula C3H6N2O2S2 and a molecular weight of 166.23 g/mol. Its IUPAC name is (sulfanylcarbonylamino)methylcarbamothioic S-acid.

Molecular Properties

Compound Name(sulfanylcarbonylamino)methylcarbamothioic S-acid
PubChem CID88830806
Molecular FormulaC3H6N2O2S2
Molecular Weight166.23 g/mol
Exact Mass165.99
IUPAC Name(sulfanylcarbonylamino)methylcarbamothioic S-acid
SMILESO=C(S)NCNC(=O)S
InChIInChI=1S/C3H6N2O2S2/c6-2(8)4-1-5-3(7)9/h1H2,(H2,4,6,8)(H2,5,7,9)
InChIKeyFNOKMRYGHIBJRK-UHFFFAOYSA-N
XLogP0.22
TPSA58.20 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.23
LogP ≤ 50.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (sulfanylcarbonylamino)methylcarbamothioic S-acid?
The IUPAC name of (sulfanylcarbonylamino)methylcarbamothioic S-acid (CID 88830806) is (sulfanylcarbonylamino)methylcarbamothioic S-acid.
What is the SMILES notation for (sulfanylcarbonylamino)methylcarbamothioic S-acid?
The canonical SMILES for (sulfanylcarbonylamino)methylcarbamothioic S-acid is O=C(S)NCNC(=O)S.
What is the InChIKey of (sulfanylcarbonylamino)methylcarbamothioic S-acid?
The InChIKey is FNOKMRYGHIBJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6N2O2S2/c6-2(8)4-1-5-3(7)9/h1H2,(H2,4,6,8)(H2,5,7,9).
What are the key properties of (sulfanylcarbonylamino)methylcarbamothioic S-acid?
(sulfanylcarbonylamino)methylcarbamothioic S-acid has a molecular weight of 166.23 g/mol, XLogP of 0.22, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (sulfanylcarbonylamino)methylcarbamothioic S-acid is sourced from PubChem (CID 88830806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).