methyl N'-(4-chlorobenzoyl)-N-(4-methylbenzoyl)carbamimidothioate

C17H15ClN2O2S — CID 135052332

IUPACmethyl N'-(4-chlorobenzoyl)-N-(4-methylbenzoyl)carbamimidothioate
SMILESCS/C(=N\C(=O)c1ccc(Cl)cc1)NC(=O)c1ccc(C)cc1
InChIInChI=1S/C17H15ClN2O2S/c1-11-3-5-12(6-4-11)15(21)19-17(23-2)20-16(22)13-7-9-14(18)10-8-13/h3-10H,1-2H3,(H,19,20,21,22)
InChIKeyAXRVEHQSCUXTPE-UHFFFAOYSA-N
MW346.84 g/mol
LogP3.94
Rot. Bonds2

About methyl N'-(4-chlorobenzoyl)-N-(4-methylbenzoyl)carbamimidothioate

methyl N'-(4-chlorobenzoyl)-N-(4-methylbenzoyl)carbamimidothioate (PubChem CID 135052332) has the molecular formula C17H15ClN2O2S and a molecular weight of 346.84 g/mol. Its IUPAC name is methyl N'-(4-chlorobenzoyl)-N-(4-methylbenzoyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(4-chlorobenzoyl)-N-(4-methylbenzoyl)carbamimidothioate
PubChem CID135052332
Molecular FormulaC17H15ClN2O2S
Molecular Weight346.84 g/mol
Exact Mass346.05
IUPAC Namemethyl N'-(4-chlorobenzoyl)-N-(4-methylbenzoyl)carbamimidothioate
SMILESCS/C(=N\C(=O)c1ccc(Cl)cc1)NC(=O)c1ccc(C)cc1
InChIInChI=1S/C17H15ClN2O2S/c1-11-3-5-12(6-4-11)15(21)19-17(23-2)20-16(22)13-7-9-14(18)10-8-13/h3-10H,1-2H3,(H,19,20,21,22)
InChIKeyAXRVEHQSCUXTPE-UHFFFAOYSA-N
XLogP3.94
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N'-(4-chlorobenzoyl)-N-(4-methylbenzoyl)carbamimidothioate?
The IUPAC name of methyl N'-(4-chlorobenzoyl)-N-(4-methylbenzoyl)carbamimidothioate (CID 135052332) is methyl N'-(4-chlorobenzoyl)-N-(4-methylbenzoyl)carbamimidothioate.
What is the SMILES notation for methyl N'-(4-chlorobenzoyl)-N-(4-methylbenzoyl)carbamimidothioate?
The canonical SMILES for methyl N'-(4-chlorobenzoyl)-N-(4-methylbenzoyl)carbamimidothioate is CS/C(=N\C(=O)c1ccc(Cl)cc1)NC(=O)c1ccc(C)cc1.
What is the InChIKey of methyl N'-(4-chlorobenzoyl)-N-(4-methylbenzoyl)carbamimidothioate?
The InChIKey is AXRVEHQSCUXTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O2S/c1-11-3-5-12(6-4-11)15(21)19-17(23-2)20-16(22)13-7-9-14(18)10-8-13/h3-10H,1-2H3,(H,19,20,21,22).
What are the key properties of methyl N'-(4-chlorobenzoyl)-N-(4-methylbenzoyl)carbamimidothioate?
methyl N'-(4-chlorobenzoyl)-N-(4-methylbenzoyl)carbamimidothioate has a molecular weight of 346.84 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(4-chlorobenzoyl)-N-(4-methylbenzoyl)carbamimidothioate is sourced from PubChem (CID 135052332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).