methyl N-(benzylcarbamothioylamino)carbamate

C10H13N3O2S — CID 2478216

IUPACmethyl N-(benzylcarbamothioylamino)carbamate
SMILESCOC(=O)NNC(=S)NCc1ccccc1
InChIInChI=1S/C10H13N3O2S/c1-15-10(14)13-12-9(16)11-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,13,14)(H2,11,12,16)
InChIKeySERXVEJCZSMVKG-UHFFFAOYSA-N
MW239.30 g/mol
LogP0.92
Rot. Bonds2

About methyl N-(benzylcarbamothioylamino)carbamate

methyl N-(benzylcarbamothioylamino)carbamate (PubChem CID 2478216) has the molecular formula C10H13N3O2S and a molecular weight of 239.30 g/mol. Its IUPAC name is methyl N-(benzylcarbamothioylamino)carbamate.

Molecular Properties

Compound Namemethyl N-(benzylcarbamothioylamino)carbamate
PubChem CID2478216
Molecular FormulaC10H13N3O2S
Molecular Weight239.30 g/mol
Exact Mass239.07
IUPAC Namemethyl N-(benzylcarbamothioylamino)carbamate
SMILESCOC(=O)NNC(=S)NCc1ccccc1
InChIInChI=1S/C10H13N3O2S/c1-15-10(14)13-12-9(16)11-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,13,14)(H2,11,12,16)
InChIKeySERXVEJCZSMVKG-UHFFFAOYSA-N
XLogP0.92
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(benzylcarbamothioylamino)carbamate?
The IUPAC name of methyl N-(benzylcarbamothioylamino)carbamate (CID 2478216) is methyl N-(benzylcarbamothioylamino)carbamate.
What is the SMILES notation for methyl N-(benzylcarbamothioylamino)carbamate?
The canonical SMILES for methyl N-(benzylcarbamothioylamino)carbamate is COC(=O)NNC(=S)NCc1ccccc1.
What is the InChIKey of methyl N-(benzylcarbamothioylamino)carbamate?
The InChIKey is SERXVEJCZSMVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S/c1-15-10(14)13-12-9(16)11-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,13,14)(H2,11,12,16).
What are the key properties of methyl N-(benzylcarbamothioylamino)carbamate?
methyl N-(benzylcarbamothioylamino)carbamate has a molecular weight of 239.30 g/mol, XLogP of 0.92, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(benzylcarbamothioylamino)carbamate is sourced from PubChem (CID 2478216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).