methyl N-benzoyl-N'-(4-ethoxyphenyl)carbamimidothioate

C17H18N2O2S — CID 135408938

IUPACmethyl N-benzoyl-N'-(4-ethoxyphenyl)carbamimidothioate
SMILESCCOc1ccc(/N=C(/NC(=O)c2ccccc2)SC)cc1
InChIInChI=1S/C17H18N2O2S/c1-3-21-15-11-9-14(10-12-15)18-17(22-2)19-16(20)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3,(H,18,19,20)
InChIKeyPKJZLFXHCPQOOH-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.87
Rot. Bonds4

About methyl N-benzoyl-N'-(4-ethoxyphenyl)carbamimidothioate

methyl N-benzoyl-N'-(4-ethoxyphenyl)carbamimidothioate (PubChem CID 135408938) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is methyl N-benzoyl-N'-(4-ethoxyphenyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-benzoyl-N'-(4-ethoxyphenyl)carbamimidothioate
PubChem CID135408938
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Namemethyl N-benzoyl-N'-(4-ethoxyphenyl)carbamimidothioate
SMILESCCOc1ccc(/N=C(/NC(=O)c2ccccc2)SC)cc1
InChIInChI=1S/C17H18N2O2S/c1-3-21-15-11-9-14(10-12-15)18-17(22-2)19-16(20)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3,(H,18,19,20)
InChIKeyPKJZLFXHCPQOOH-UHFFFAOYSA-N
XLogP3.87
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-ethoxyphenyl)carbamoyl]benzamide
CID 2986057
N-[1-(4-ethoxyphenyl)ethylideneamino]benzamide
CID 912000
butyl N-[benzamido(methylsulfanyl)methylidene]carbamate
CID 57037267
methyl N-(2-oxo-2-phenylacetyl)-N'-phenylcarbamimidothioate
CID 136680231
4-ethoxy-N-(1-phenylpentylideneamino)benzamide
CID 5197608
4-ethoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 4949130
benzamide;1,4-diethoxybenzene
CID 162120306
N-(4-ethoxyphenyl)-4-(2-phenoxyethoxy)benzamide
CID 4952680
N-[2-(4-ethoxyphenyl)ethyl]benzamide
CID 110788107
(2-benzamido-2-oxoethyl) 3-(4-ethoxyphenoxy)propanoate
CID 35836444
methyl N-benzoyl-N'-(phenylcarbamoyl)carbamimidothioate
CID 5369730
4-ethoxy-N'-phenylbenzohydrazide
CID 12065813

Frequently Asked Questions

What is the IUPAC name of methyl N-benzoyl-N'-(4-ethoxyphenyl)carbamimidothioate?
The IUPAC name of methyl N-benzoyl-N'-(4-ethoxyphenyl)carbamimidothioate (CID 135408938) is methyl N-benzoyl-N'-(4-ethoxyphenyl)carbamimidothioate.
What is the SMILES notation for methyl N-benzoyl-N'-(4-ethoxyphenyl)carbamimidothioate?
The canonical SMILES for methyl N-benzoyl-N'-(4-ethoxyphenyl)carbamimidothioate is CCOc1ccc(/N=C(/NC(=O)c2ccccc2)SC)cc1.
What is the InChIKey of methyl N-benzoyl-N'-(4-ethoxyphenyl)carbamimidothioate?
The InChIKey is PKJZLFXHCPQOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-3-21-15-11-9-14(10-12-15)18-17(22-2)19-16(20)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3,(H,18,19,20).
What are the key properties of methyl N-benzoyl-N'-(4-ethoxyphenyl)carbamimidothioate?
methyl N-benzoyl-N'-(4-ethoxyphenyl)carbamimidothioate has a molecular weight of 314.41 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-benzoyl-N'-(4-ethoxyphenyl)carbamimidothioate is sourced from PubChem (CID 135408938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).