ethylbenzene;ethyl carbamimidothioate

C11H18N2S — CID 142078509

IUPACethylbenzene;ethyl carbamimidothioate
SMILESCCc1ccccc1.[H]/N=C(/N)SCC
InChIInChI=1S/C8H10.C3H8N2S/c1-2-8-6-4-3-5-7-8;1-2-6-3(4)5/h3-7H,2H2,1H3;2H2,1H3,(H3,4,5)
InChIKeyNFLDUIRNJQZMDG-UHFFFAOYSA-N
MW210.35 g/mol
LogP2.88
Rot. Bonds2

About ethylbenzene;ethyl carbamimidothioate

ethylbenzene;ethyl carbamimidothioate (PubChem CID 142078509) has the molecular formula C11H18N2S and a molecular weight of 210.35 g/mol. Its IUPAC name is ethylbenzene;ethyl carbamimidothioate.

Molecular Properties

Compound Nameethylbenzene;ethyl carbamimidothioate
PubChem CID142078509
Molecular FormulaC11H18N2S
Molecular Weight210.35 g/mol
Exact Mass210.12
IUPAC Nameethylbenzene;ethyl carbamimidothioate
SMILESCCc1ccccc1.[H]/N=C(/N)SCC
InChIInChI=1S/C8H10.C3H8N2S/c1-2-8-6-4-3-5-7-8;1-2-6-3(4)5/h3-7H,2H2,1H3;2H2,1H3,(H3,4,5)
InChIKeyNFLDUIRNJQZMDG-UHFFFAOYSA-N
XLogP2.88
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.35
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethylbenzene;ethyl carbamimidothioate?
The IUPAC name of ethylbenzene;ethyl carbamimidothioate (CID 142078509) is ethylbenzene;ethyl carbamimidothioate.
What is the SMILES notation for ethylbenzene;ethyl carbamimidothioate?
The canonical SMILES for ethylbenzene;ethyl carbamimidothioate is CCc1ccccc1.[H]/N=C(/N)SCC.
What is the InChIKey of ethylbenzene;ethyl carbamimidothioate?
The InChIKey is NFLDUIRNJQZMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10.C3H8N2S/c1-2-8-6-4-3-5-7-8;1-2-6-3(4)5/h3-7H,2H2,1H3;2H2,1H3,(H3,4,5).
What are the key properties of ethylbenzene;ethyl carbamimidothioate?
ethylbenzene;ethyl carbamimidothioate has a molecular weight of 210.35 g/mol, XLogP of 2.88, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethylbenzene;ethyl carbamimidothioate is sourced from PubChem (CID 142078509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).