carbamothioic S-acid;methane;methylcarbamothioic S-acid;hydrate

C4H14N2O3S2 — CID 173008255

IUPACcarbamothioic S-acid;methane;methylcarbamothioic S-acid;hydrate
SMILESC.CNC(=O)S.NC(=O)S.O
InChIInChI=1S/C2H5NOS.CH3NOS.CH4.H2O/c1-3-2(4)5;2-1(3)4;;/h1H3,(H2,3,4,5);(H3,2,3,4);1H4;1H2
InChIKeyAAAIYSAOVMAHNN-UHFFFAOYSA-N
MW202.30 g/mol
LogP0.06
Rot. Bonds

About carbamothioic S-acid;methane;methylcarbamothioic S-acid;hydrate

carbamothioic S-acid;methane;methylcarbamothioic S-acid;hydrate (PubChem CID 173008255) has the molecular formula C4H14N2O3S2 and a molecular weight of 202.30 g/mol. Its IUPAC name is carbamothioic S-acid;methane;methylcarbamothioic S-acid;hydrate.

Molecular Properties

Compound Namecarbamothioic S-acid;methane;methylcarbamothioic S-acid;hydrate
PubChem CID173008255
Molecular FormulaC4H14N2O3S2
Molecular Weight202.30 g/mol
Exact Mass202.04
IUPAC Namecarbamothioic S-acid;methane;methylcarbamothioic S-acid;hydrate
SMILESC.CNC(=O)S.NC(=O)S.O
InChIInChI=1S/C2H5NOS.CH3NOS.CH4.H2O/c1-3-2(4)5;2-1(3)4;;/h1H3,(H2,3,4,5);(H3,2,3,4);1H4;1H2
InChIKeyAAAIYSAOVMAHNN-UHFFFAOYSA-N
XLogP0.06
TPSA103.69 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 50.06
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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Related Compounds

carbamothioic S-acid;methanol;methylcarbamothioic S-acid
CID 87335386
copper;methylcarbamothioic S-acid
CID 161427442
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CID 141425619
bis(carbamothioic S-acid);iron;methane
CID 173052593
bis(carbamothioic S-acid);methanethiol
CID 173288560
sodium;bis(carbamothioic S-acid);ethane;hydride;trihydrate
CID 173041470
methylurea;hydrate;hydrochloride
CID 172734420
carbamothioic S-acid;ethylcarbamothioic S-acid;trihydrate
CID 173162931
carbamothioic S-acid;methylaminomethylcarbamothioic S-acid
CID 175226561
acetamide;carbamothioic S-acid
CID 160740835
sodium;bis(carbamothioic S-acid);ethane;hydride;methanol;trihydrate
CID 174186101
azane;carbamothioic S-acid
CID 12743068

Frequently Asked Questions

What is the IUPAC name of carbamothioic S-acid;methane;methylcarbamothioic S-acid;hydrate?
The IUPAC name of carbamothioic S-acid;methane;methylcarbamothioic S-acid;hydrate (CID 173008255) is carbamothioic S-acid;methane;methylcarbamothioic S-acid;hydrate.
What is the SMILES notation for carbamothioic S-acid;methane;methylcarbamothioic S-acid;hydrate?
The canonical SMILES for carbamothioic S-acid;methane;methylcarbamothioic S-acid;hydrate is C.CNC(=O)S.NC(=O)S.O.
What is the InChIKey of carbamothioic S-acid;methane;methylcarbamothioic S-acid;hydrate?
The InChIKey is AAAIYSAOVMAHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H5NOS.CH3NOS.CH4.H2O/c1-3-2(4)5;2-1(3)4;;/h1H3,(H2,3,4,5);(H3,2,3,4);1H4;1H2.
What are the key properties of carbamothioic S-acid;methane;methylcarbamothioic S-acid;hydrate?
carbamothioic S-acid;methane;methylcarbamothioic S-acid;hydrate has a molecular weight of 202.30 g/mol, XLogP of 0.06, 0 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbamothioic S-acid;methane;methylcarbamothioic S-acid;hydrate is sourced from PubChem (CID 173008255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).