carbamothioic S-acid;O-(2-cyanoethyl) carbamothioate;methane

C10H29N3O2S2 — CID 173440435

IUPACcarbamothioic S-acid;O-(2-cyanoethyl) carbamothioate;methane
SMILESC.C.C.C.C.N#CCCOC(N)=S.NC(=O)S
InChIInChI=1S/C4H6N2OS.CH3NOS.5CH4/c5-2-1-3-7-4(6)8;2-1(3)4;;;;;/h1,3H2,(H2,6,8);(H3,2,3,4);5*1H4
InChIKeyJAJDABMCXYKOML-UHFFFAOYSA-N
MW287.49 g/mol
LogP3.34
Rot. Bonds2

About carbamothioic S-acid;O-(2-cyanoethyl) carbamothioate;methane

carbamothioic S-acid;O-(2-cyanoethyl) carbamothioate;methane (PubChem CID 173440435) has the molecular formula C10H29N3O2S2 and a molecular weight of 287.49 g/mol. Its IUPAC name is carbamothioic S-acid;O-(2-cyanoethyl) carbamothioate;methane.

Molecular Properties

Compound Namecarbamothioic S-acid;O-(2-cyanoethyl) carbamothioate;methane
PubChem CID173440435
Molecular FormulaC10H29N3O2S2
Molecular Weight287.49 g/mol
Exact Mass287.17
IUPAC Namecarbamothioic S-acid;O-(2-cyanoethyl) carbamothioate;methane
SMILESC.C.C.C.C.N#CCCOC(N)=S.NC(=O)S
InChIInChI=1S/C4H6N2OS.CH3NOS.5CH4/c5-2-1-3-7-4(6)8;2-1(3)4;;;;;/h1,3H2,(H2,6,8);(H3,2,3,4);5*1H4
InChIKeyJAJDABMCXYKOML-UHFFFAOYSA-N
XLogP3.34
TPSA102.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.49
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of carbamothioic S-acid;O-(2-cyanoethyl) carbamothioate;methane?
The IUPAC name of carbamothioic S-acid;O-(2-cyanoethyl) carbamothioate;methane (CID 173440435) is carbamothioic S-acid;O-(2-cyanoethyl) carbamothioate;methane.
What is the SMILES notation for carbamothioic S-acid;O-(2-cyanoethyl) carbamothioate;methane?
The canonical SMILES for carbamothioic S-acid;O-(2-cyanoethyl) carbamothioate;methane is C.C.C.C.C.N#CCCOC(N)=S.NC(=O)S.
What is the InChIKey of carbamothioic S-acid;O-(2-cyanoethyl) carbamothioate;methane?
The InChIKey is JAJDABMCXYKOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2OS.CH3NOS.5CH4/c5-2-1-3-7-4(6)8;2-1(3)4;;;;;/h1,3H2,(H2,6,8);(H3,2,3,4);5*1H4.
What are the key properties of carbamothioic S-acid;O-(2-cyanoethyl) carbamothioate;methane?
carbamothioic S-acid;O-(2-cyanoethyl) carbamothioate;methane has a molecular weight of 287.49 g/mol, XLogP of 3.34, 2 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-cyanoethyl) carbamothioate;methane is sourced from PubChem (CID 173440435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).