carbamothioic S-acid;methanol;methylcarbamothioic S-acid

C4H12N2O3S2 — CID 87335386

IUPACcarbamothioic S-acid;methanol;methylcarbamothioic S-acid
SMILESCNC(=O)S.CO.NC(=O)S
InChIInChI=1S/C2H5NOS.CH3NOS.CH4O/c1-3-2(4)5;2-1(3)4;1-2/h1H3,(H2,3,4,5);(H3,2,3,4);2H,1H3
InChIKeyGHQUKXBOKPTFLZ-UHFFFAOYSA-N
MW200.28 g/mol
LogP-0.14
Rot. Bonds

About carbamothioic S-acid;methanol;methylcarbamothioic S-acid

carbamothioic S-acid;methanol;methylcarbamothioic S-acid (PubChem CID 87335386) has the molecular formula C4H12N2O3S2 and a molecular weight of 200.28 g/mol. Its IUPAC name is carbamothioic S-acid;methanol;methylcarbamothioic S-acid.

Molecular Properties

Compound Namecarbamothioic S-acid;methanol;methylcarbamothioic S-acid
PubChem CID87335386
Molecular FormulaC4H12N2O3S2
Molecular Weight200.28 g/mol
Exact Mass200.03
IUPAC Namecarbamothioic S-acid;methanol;methylcarbamothioic S-acid
SMILESCNC(=O)S.CO.NC(=O)S
InChIInChI=1S/C2H5NOS.CH3NOS.CH4O/c1-3-2(4)5;2-1(3)4;1-2/h1H3,(H2,3,4,5);(H3,2,3,4);2H,1H3
InChIKeyGHQUKXBOKPTFLZ-UHFFFAOYSA-N
XLogP-0.14
TPSA92.42 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 5-0.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 carbamothioic S-acid;methanol;methylcarbamothioic S-acid?
The IUPAC name of carbamothioic S-acid;methanol;methylcarbamothioic S-acid (CID 87335386) is carbamothioic S-acid;methanol;methylcarbamothioic S-acid.
What is the SMILES notation for carbamothioic S-acid;methanol;methylcarbamothioic S-acid?
The canonical SMILES for carbamothioic S-acid;methanol;methylcarbamothioic S-acid is CNC(=O)S.CO.NC(=O)S.
What is the InChIKey of carbamothioic S-acid;methanol;methylcarbamothioic S-acid?
The InChIKey is GHQUKXBOKPTFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H5NOS.CH3NOS.CH4O/c1-3-2(4)5;2-1(3)4;1-2/h1H3,(H2,3,4,5);(H3,2,3,4);2H,1H3.
What are the key properties of carbamothioic S-acid;methanol;methylcarbamothioic S-acid?
carbamothioic S-acid;methanol;methylcarbamothioic S-acid has a molecular weight of 200.28 g/mol, XLogP of -0.14, 0 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbamothioic S-acid;methanol;methylcarbamothioic S-acid is sourced from PubChem (CID 87335386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).