carbamothioic S-acid;ethylcarbamothioic S-acid;trihydrate

C4H16N2O5S2 — CID 173162931

IUPACcarbamothioic S-acid;ethylcarbamothioic S-acid;trihydrate
SMILESCCNC(=O)S.NC(=O)S.O.O.O
InChIInChI=1S/C3H7NOS.CH3NOS.3H2O/c1-2-4-3(5)6;2-1(3)4;;;/h2H2,1H3,(H2,4,5,6);(H3,2,3,4);3*1H2
InChIKeyVSUXJCKSSXCXAG-UHFFFAOYSA-N
MW236.31 g/mol
LogP-1.83
Rot. Bonds1

About carbamothioic S-acid;ethylcarbamothioic S-acid;trihydrate

carbamothioic S-acid;ethylcarbamothioic S-acid;trihydrate (PubChem CID 173162931) has the molecular formula C4H16N2O5S2 and a molecular weight of 236.31 g/mol. Its IUPAC name is carbamothioic S-acid;ethylcarbamothioic S-acid;trihydrate.

Molecular Properties

Compound Namecarbamothioic S-acid;ethylcarbamothioic S-acid;trihydrate
PubChem CID173162931
Molecular FormulaC4H16N2O5S2
Molecular Weight236.31 g/mol
Exact Mass236.05
IUPAC Namecarbamothioic S-acid;ethylcarbamothioic S-acid;trihydrate
SMILESCCNC(=O)S.NC(=O)S.O.O.O
InChIInChI=1S/C3H7NOS.CH3NOS.3H2O/c1-2-4-3(5)6;2-1(3)4;;;/h2H2,1H3,(H2,4,5,6);(H3,2,3,4);3*1H2
InChIKeyVSUXJCKSSXCXAG-UHFFFAOYSA-N
XLogP-1.83
TPSA166.69 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 5-1.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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;ethylcarbamothioic S-acid;trihydrate?
The IUPAC name of carbamothioic S-acid;ethylcarbamothioic S-acid;trihydrate (CID 173162931) is carbamothioic S-acid;ethylcarbamothioic S-acid;trihydrate.
What is the SMILES notation for carbamothioic S-acid;ethylcarbamothioic S-acid;trihydrate?
The canonical SMILES for carbamothioic S-acid;ethylcarbamothioic S-acid;trihydrate is CCNC(=O)S.NC(=O)S.O.O.O.
What is the InChIKey of carbamothioic S-acid;ethylcarbamothioic S-acid;trihydrate?
The InChIKey is VSUXJCKSSXCXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NOS.CH3NOS.3H2O/c1-2-4-3(5)6;2-1(3)4;;;/h2H2,1H3,(H2,4,5,6);(H3,2,3,4);3*1H2.
What are the key properties of carbamothioic S-acid;ethylcarbamothioic S-acid;trihydrate?
carbamothioic S-acid;ethylcarbamothioic S-acid;trihydrate has a molecular weight of 236.31 g/mol, XLogP of -1.83, 1 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbamothioic S-acid;ethylcarbamothioic S-acid;trihydrate is sourced from PubChem (CID 173162931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).