carbamothioic S-acid;O-[(2-ethenylphenyl)methyl] carbamothioate

C11H14N2O2S2 — CID 87186724

IUPACcarbamothioic S-acid;O-[(2-ethenylphenyl)methyl] carbamothioate
SMILESC=Cc1ccccc1COC(N)=S.NC(=O)S
InChIInChI=1S/C10H11NOS.CH3NOS/c1-2-8-5-3-4-6-9(8)7-12-10(11)13;2-1(3)4/h2-6H,1,7H2,(H2,11,13);(H3,2,3,4)
InChIKeyVMOROPZLKYLTFQ-UHFFFAOYSA-N
MW270.38 g/mol
LogP2.08
Rot. Bonds3

About carbamothioic S-acid;O-[(2-ethenylphenyl)methyl] carbamothioate

carbamothioic S-acid;O-[(2-ethenylphenyl)methyl] carbamothioate (PubChem CID 87186724) has the molecular formula C11H14N2O2S2 and a molecular weight of 270.38 g/mol. Its IUPAC name is carbamothioic S-acid;O-[(2-ethenylphenyl)methyl] carbamothioate.

Molecular Properties

Compound Namecarbamothioic S-acid;O-[(2-ethenylphenyl)methyl] carbamothioate
PubChem CID87186724
Molecular FormulaC11H14N2O2S2
Molecular Weight270.38 g/mol
Exact Mass270.05
IUPAC Namecarbamothioic S-acid;O-[(2-ethenylphenyl)methyl] carbamothioate
SMILESC=Cc1ccccc1COC(N)=S.NC(=O)S
InChIInChI=1S/C10H11NOS.CH3NOS/c1-2-8-5-3-4-6-9(8)7-12-10(11)13;2-1(3)4/h2-6H,1,7H2,(H2,11,13);(H3,2,3,4)
InChIKeyVMOROPZLKYLTFQ-UHFFFAOYSA-N
XLogP2.08
TPSA78.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-ethenylphenyl)methyl] carbamothioate?
The IUPAC name of carbamothioic S-acid;O-[(2-ethenylphenyl)methyl] carbamothioate (CID 87186724) is carbamothioic S-acid;O-[(2-ethenylphenyl)methyl] carbamothioate.
What is the SMILES notation for carbamothioic S-acid;O-[(2-ethenylphenyl)methyl] carbamothioate?
The canonical SMILES for carbamothioic S-acid;O-[(2-ethenylphenyl)methyl] carbamothioate is C=Cc1ccccc1COC(N)=S.NC(=O)S.
What is the InChIKey of carbamothioic S-acid;O-[(2-ethenylphenyl)methyl] carbamothioate?
The InChIKey is VMOROPZLKYLTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NOS.CH3NOS/c1-2-8-5-3-4-6-9(8)7-12-10(11)13;2-1(3)4/h2-6H,1,7H2,(H2,11,13);(H3,2,3,4).
What are the key properties of carbamothioic S-acid;O-[(2-ethenylphenyl)methyl] carbamothioate?
carbamothioic S-acid;O-[(2-ethenylphenyl)methyl] carbamothioate has a molecular weight of 270.38 g/mol, XLogP of 2.08, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbamothioic S-acid;O-[(2-ethenylphenyl)methyl] carbamothioate is sourced from PubChem (CID 87186724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).