methyl N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]carbamate

C11H14N4O2S — CID 12850430

IUPACmethyl N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(/C(C)=N/NC(N)=S)cc1
InChIInChI=1S/C11H14N4O2S/c1-7(14-15-10(12)18)8-3-5-9(6-4-8)13-11(16)17-2/h3-6H,1-2H3,(H,13,16)(H3,12,15,18)/b14-7+
InChIKeyQLFFRPDAMRNJNR-VGOFMYFVSA-N
MW266.33 g/mol
LogP1.42
Rot. Bonds3

About methyl N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]carbamate

methyl N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]carbamate (PubChem CID 12850430) has the molecular formula C11H14N4O2S and a molecular weight of 266.33 g/mol. Its IUPAC name is methyl N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]carbamate
PubChem CID12850430
Molecular FormulaC11H14N4O2S
Molecular Weight266.33 g/mol
Exact Mass266.08
IUPAC Namemethyl N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(/C(C)=N/NC(N)=S)cc1
InChIInChI=1S/C11H14N4O2S/c1-7(14-15-10(12)18)8-3-5-9(6-4-8)13-11(16)17-2/h3-6H,1-2H3,(H,13,16)(H3,12,15,18)/b14-7+
InChIKeyQLFFRPDAMRNJNR-VGOFMYFVSA-N
XLogP1.42
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]carbamate (CID 12850430) is methyl N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]carbamate is COC(=O)Nc1ccc(/C(C)=N/NC(N)=S)cc1.
What is the InChIKey of methyl N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]carbamate?
The InChIKey is QLFFRPDAMRNJNR-VGOFMYFVSA-N. The full InChI is InChI=1S/C11H14N4O2S/c1-7(14-15-10(12)18)8-3-5-9(6-4-8)13-11(16)17-2/h3-6H,1-2H3,(H,13,16)(H3,12,15,18)/b14-7+.
What are the key properties of methyl N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]carbamate?
methyl N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]carbamate has a molecular weight of 266.33 g/mol, XLogP of 1.42, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]carbamate is sourced from PubChem (CID 12850430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).