[(E)-N'-phenylsulfanylcarbamimidoyl] carbamate

C8H9N3O2S — CID 23335468

IUPAC[(E)-N'-phenylsulfanylcarbamimidoyl] carbamate
SMILESNC(=O)O/C(N)=N/Sc1ccccc1
InChIInChI=1S/C8H9N3O2S/c9-7(13-8(10)12)11-14-6-4-2-1-3-5-6/h1-5H,(H2,9,11)(H2,10,12)
InChIKeyBUKLHHMLQWAXEI-UHFFFAOYSA-N
MW211.25 g/mol
LogP1.10
Rot. Bonds2

About [(E)-N'-phenylsulfanylcarbamimidoyl] carbamate

[(E)-N'-phenylsulfanylcarbamimidoyl] carbamate (PubChem CID 23335468) has the molecular formula C8H9N3O2S and a molecular weight of 211.25 g/mol. Its IUPAC name is [(E)-N'-phenylsulfanylcarbamimidoyl] carbamate.

Molecular Properties

Compound Name[(E)-N'-phenylsulfanylcarbamimidoyl] carbamate
PubChem CID23335468
Molecular FormulaC8H9N3O2S
Molecular Weight211.25 g/mol
Exact Mass211.04
IUPAC Name[(E)-N'-phenylsulfanylcarbamimidoyl] carbamate
SMILESNC(=O)O/C(N)=N/Sc1ccccc1
InChIInChI=1S/C8H9N3O2S/c9-7(13-8(10)12)11-14-6-4-2-1-3-5-6/h1-5H,(H2,9,11)(H2,10,12)
InChIKeyBUKLHHMLQWAXEI-UHFFFAOYSA-N
XLogP1.10
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.25
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-N'-phenylsulfanylcarbamimidoyl] carbamate?
The IUPAC name of [(E)-N'-phenylsulfanylcarbamimidoyl] carbamate (CID 23335468) is [(E)-N'-phenylsulfanylcarbamimidoyl] carbamate.
What is the SMILES notation for [(E)-N'-phenylsulfanylcarbamimidoyl] carbamate?
The canonical SMILES for [(E)-N'-phenylsulfanylcarbamimidoyl] carbamate is NC(=O)O/C(N)=N/Sc1ccccc1.
What is the InChIKey of [(E)-N'-phenylsulfanylcarbamimidoyl] carbamate?
The InChIKey is BUKLHHMLQWAXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2S/c9-7(13-8(10)12)11-14-6-4-2-1-3-5-6/h1-5H,(H2,9,11)(H2,10,12).
What are the key properties of [(E)-N'-phenylsulfanylcarbamimidoyl] carbamate?
[(E)-N'-phenylsulfanylcarbamimidoyl] carbamate has a molecular weight of 211.25 g/mol, XLogP of 1.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-N'-phenylsulfanylcarbamimidoyl] carbamate is sourced from PubChem (CID 23335468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).