carbamothioic S-acid;O-[2-(dimethylamino)ethyl] N-methylcarbamothioate

C7H17N3O2S2 — CID 88806322

IUPACcarbamothioic S-acid;O-[2-(dimethylamino)ethyl] N-methylcarbamothioate
SMILESCNC(=S)OCCN(C)C.NC(=O)S
InChIInChI=1S/C6H14N2OS.CH3NOS/c1-7-6(10)9-5-4-8(2)3;2-1(3)4/h4-5H2,1-3H3,(H,7,10);(H3,2,3,4)
InChIKeySHNSLUBYBVEBLC-UHFFFAOYSA-N
MW239.37 g/mol
LogP0.06
Rot. Bonds3

About carbamothioic S-acid;O-[2-(dimethylamino)ethyl] N-methylcarbamothioate

carbamothioic S-acid;O-[2-(dimethylamino)ethyl] N-methylcarbamothioate (PubChem CID 88806322) has the molecular formula C7H17N3O2S2 and a molecular weight of 239.37 g/mol. Its IUPAC name is carbamothioic S-acid;O-[2-(dimethylamino)ethyl] N-methylcarbamothioate.

Molecular Properties

Compound Namecarbamothioic S-acid;O-[2-(dimethylamino)ethyl] N-methylcarbamothioate
PubChem CID88806322
Molecular FormulaC7H17N3O2S2
Molecular Weight239.37 g/mol
Exact Mass239.08
IUPAC Namecarbamothioic S-acid;O-[2-(dimethylamino)ethyl] N-methylcarbamothioate
SMILESCNC(=S)OCCN(C)C.NC(=O)S
InChIInChI=1S/C6H14N2OS.CH3NOS/c1-7-6(10)9-5-4-8(2)3;2-1(3)4/h4-5H2,1-3H3,(H,7,10);(H3,2,3,4)
InChIKeySHNSLUBYBVEBLC-UHFFFAOYSA-N
XLogP0.06
TPSA67.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.37
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', '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;O-[2-(dimethylamino)ethyl] N-methylcarbamothioate?
The IUPAC name of carbamothioic S-acid;O-[2-(dimethylamino)ethyl] N-methylcarbamothioate (CID 88806322) is carbamothioic S-acid;O-[2-(dimethylamino)ethyl] N-methylcarbamothioate.
What is the SMILES notation for carbamothioic S-acid;O-[2-(dimethylamino)ethyl] N-methylcarbamothioate?
The canonical SMILES for carbamothioic S-acid;O-[2-(dimethylamino)ethyl] N-methylcarbamothioate is CNC(=S)OCCN(C)C.NC(=O)S.
What is the InChIKey of carbamothioic S-acid;O-[2-(dimethylamino)ethyl] N-methylcarbamothioate?
The InChIKey is SHNSLUBYBVEBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2OS.CH3NOS/c1-7-6(10)9-5-4-8(2)3;2-1(3)4/h4-5H2,1-3H3,(H,7,10);(H3,2,3,4).
What are the key properties of carbamothioic S-acid;O-[2-(dimethylamino)ethyl] N-methylcarbamothioate?
carbamothioic S-acid;O-[2-(dimethylamino)ethyl] N-methylcarbamothioate has a molecular weight of 239.37 g/mol, XLogP of 0.06, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbamothioic S-acid;O-[2-(dimethylamino)ethyl] N-methylcarbamothioate is sourced from PubChem (CID 88806322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).