ethyl N-[(4-carbamothioylphenyl)methyl]carbamate

C11H14N2O2S — CID 62311623

IUPACethyl N-[(4-carbamothioylphenyl)methyl]carbamate
SMILESCCOC(=O)NCc1ccc(C(N)=S)cc1
InChIInChI=1S/C11H14N2O2S/c1-2-15-11(14)13-7-8-3-5-9(6-4-8)10(12)16/h3-6H,2,7H2,1H3,(H2,12,16)(H,13,14)
InChIKeyKVHAEXKDOBSOMX-UHFFFAOYSA-N
MW238.31 g/mol
LogP1.57
Rot. Bonds4

About ethyl N-[(4-carbamothioylphenyl)methyl]carbamate

ethyl N-[(4-carbamothioylphenyl)methyl]carbamate (PubChem CID 62311623) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is ethyl N-[(4-carbamothioylphenyl)methyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(4-carbamothioylphenyl)methyl]carbamate
PubChem CID62311623
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Nameethyl N-[(4-carbamothioylphenyl)methyl]carbamate
SMILESCCOC(=O)NCc1ccc(C(N)=S)cc1
InChIInChI=1S/C11H14N2O2S/c1-2-15-11(14)13-7-8-3-5-9(6-4-8)10(12)16/h3-6H,2,7H2,1H3,(H2,12,16)(H,13,14)
InChIKeyKVHAEXKDOBSOMX-UHFFFAOYSA-N
XLogP1.57
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzene;ethyl N-benzylcarbamate
CID 67715166
N-[(4-carbamothioylphenyl)methyl]-2-(4-methylphenyl)acetamide
CID 62309630
N-[(4-carbamothioylphenyl)methyl]-2-methoxyacetamide
CID 62309444
N-[(4-carbamothioylphenyl)methyl]-2,2-dimethylpropanamide
CID 62309629
ethyl N-[(4-phenylphenyl)methyl]carbamate
CID 90935573
3-[(4-carbamothioylphenyl)methyl]-1,1-dimethylurea
CID 79154856
ethyl N-[(3,4-diaminophenyl)methyl]carbamate
CID 130366044
ethyl N-[(4-sulfamoylphenyl)methyl]carbamate
CID 5054603
N-[(4-carbamothioylphenyl)methyl]-2-propylpentanamide
CID 82984144
N-[(4-carbamothioylphenyl)methyl]-2-ethyl-5-methylpyrazole-3-carboxamide
CID 66126547
ethyl 4-[(methylsulfanylcarbothioylamino)methyl]benzoate
CID 5093207
ethyl N-[(3-amino-4-methylphenyl)methyl]carbamate
CID 58780499

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(4-carbamothioylphenyl)methyl]carbamate?
The IUPAC name of ethyl N-[(4-carbamothioylphenyl)methyl]carbamate (CID 62311623) is ethyl N-[(4-carbamothioylphenyl)methyl]carbamate.
What is the SMILES notation for ethyl N-[(4-carbamothioylphenyl)methyl]carbamate?
The canonical SMILES for ethyl N-[(4-carbamothioylphenyl)methyl]carbamate is CCOC(=O)NCc1ccc(C(N)=S)cc1.
What is the InChIKey of ethyl N-[(4-carbamothioylphenyl)methyl]carbamate?
The InChIKey is KVHAEXKDOBSOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c1-2-15-11(14)13-7-8-3-5-9(6-4-8)10(12)16/h3-6H,2,7H2,1H3,(H2,12,16)(H,13,14).
What are the key properties of ethyl N-[(4-carbamothioylphenyl)methyl]carbamate?
ethyl N-[(4-carbamothioylphenyl)methyl]carbamate has a molecular weight of 238.31 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(4-carbamothioylphenyl)methyl]carbamate is sourced from PubChem (CID 62311623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).