carbamothioic S-acid;methylaminomethylcarbamothioic S-acid

C4H11N3O2S2 — CID 175226561

IUPACcarbamothioic S-acid;methylaminomethylcarbamothioic S-acid
SMILESCNCNC(=O)S.NC(=O)S
InChIInChI=1S/C3H8N2OS.CH3NOS/c1-4-2-5-3(6)7;2-1(3)4/h4H,2H2,1H3,(H2,5,6,7);(H3,2,3,4)
InChIKeyMIJSBEVTXSJISD-UHFFFAOYSA-N
MW197.28 g/mol
LogP-0.20
Rot. Bonds2

About carbamothioic S-acid;methylaminomethylcarbamothioic S-acid

carbamothioic S-acid;methylaminomethylcarbamothioic S-acid (PubChem CID 175226561) has the molecular formula C4H11N3O2S2 and a molecular weight of 197.28 g/mol. Its IUPAC name is carbamothioic S-acid;methylaminomethylcarbamothioic S-acid.

Molecular Properties

Compound Namecarbamothioic S-acid;methylaminomethylcarbamothioic S-acid
PubChem CID175226561
Molecular FormulaC4H11N3O2S2
Molecular Weight197.28 g/mol
Exact Mass197.03
IUPAC Namecarbamothioic S-acid;methylaminomethylcarbamothioic S-acid
SMILESCNCNC(=O)S.NC(=O)S
InChIInChI=1S/C3H8N2OS.CH3NOS/c1-4-2-5-3(6)7;2-1(3)4/h4H,2H2,1H3,(H2,5,6,7);(H3,2,3,4)
InChIKeyMIJSBEVTXSJISD-UHFFFAOYSA-N
XLogP-0.20
TPSA84.22 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 5-0.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

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 carbamothioic S-acid;methylaminomethylcarbamothioic S-acid?
The IUPAC name of carbamothioic S-acid;methylaminomethylcarbamothioic S-acid (CID 175226561) is carbamothioic S-acid;methylaminomethylcarbamothioic S-acid.
What is the SMILES notation for carbamothioic S-acid;methylaminomethylcarbamothioic S-acid?
The canonical SMILES for carbamothioic S-acid;methylaminomethylcarbamothioic S-acid is CNCNC(=O)S.NC(=O)S.
What is the InChIKey of carbamothioic S-acid;methylaminomethylcarbamothioic S-acid?
The InChIKey is MIJSBEVTXSJISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8N2OS.CH3NOS/c1-4-2-5-3(6)7;2-1(3)4/h4H,2H2,1H3,(H2,5,6,7);(H3,2,3,4).
What are the key properties of carbamothioic S-acid;methylaminomethylcarbamothioic S-acid?
carbamothioic S-acid;methylaminomethylcarbamothioic S-acid has a molecular weight of 197.28 g/mol, XLogP of -0.20, 2 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbamothioic S-acid;methylaminomethylcarbamothioic S-acid is sourced from PubChem (CID 175226561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).