ethyl N-[(3-chlorophenyl)carbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidothioate

C16H23ClN4O2S — CID 54504793

IUPACethyl N-[(3-chlorophenyl)carbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidothioate
SMILESCCSC(=NC(=O)N(C)C)N(C(=O)Nc1cccc(Cl)c1)C(C)C
InChIInChI=1S/C16H23ClN4O2S/c1-6-24-16(19-14(22)20(4)5)21(11(2)3)15(23)18-13-9-7-8-12(17)10-13/h7-11H,6H2,1-5H3,(H,18,23)
InChIKeyYEXVELMUBFUTMM-UHFFFAOYSA-N
MW370.91 g/mol
LogP4.37
Rot. Bonds3

About ethyl N-[(3-chlorophenyl)carbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidothioate

ethyl N-[(3-chlorophenyl)carbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidothioate (PubChem CID 54504793) has the molecular formula C16H23ClN4O2S and a molecular weight of 370.91 g/mol. Its IUPAC name is ethyl N-[(3-chlorophenyl)carbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidothioate.

Molecular Properties

Compound Nameethyl N-[(3-chlorophenyl)carbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidothioate
PubChem CID54504793
Molecular FormulaC16H23ClN4O2S
Molecular Weight370.91 g/mol
Exact Mass370.12
IUPAC Nameethyl N-[(3-chlorophenyl)carbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidothioate
SMILESCCSC(=NC(=O)N(C)C)N(C(=O)Nc1cccc(Cl)c1)C(C)C
InChIInChI=1S/C16H23ClN4O2S/c1-6-24-16(19-14(22)20(4)5)21(11(2)3)15(23)18-13-9-7-8-12(17)10-13/h7-11H,6H2,1-5H3,(H,18,23)
InChIKeyYEXVELMUBFUTMM-UHFFFAOYSA-N
XLogP4.37
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.91
LogP ≤ 54.37
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 ethyl N-[(3-chlorophenyl)carbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidothioate?
The IUPAC name of ethyl N-[(3-chlorophenyl)carbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidothioate (CID 54504793) is ethyl N-[(3-chlorophenyl)carbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidothioate.
What is the SMILES notation for ethyl N-[(3-chlorophenyl)carbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidothioate?
The canonical SMILES for ethyl N-[(3-chlorophenyl)carbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidothioate is CCSC(=NC(=O)N(C)C)N(C(=O)Nc1cccc(Cl)c1)C(C)C.
What is the InChIKey of ethyl N-[(3-chlorophenyl)carbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidothioate?
The InChIKey is YEXVELMUBFUTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN4O2S/c1-6-24-16(19-14(22)20(4)5)21(11(2)3)15(23)18-13-9-7-8-12(17)10-13/h7-11H,6H2,1-5H3,(H,18,23).
What are the key properties of ethyl N-[(3-chlorophenyl)carbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidothioate?
ethyl N-[(3-chlorophenyl)carbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidothioate has a molecular weight of 370.91 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(3-chlorophenyl)carbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidothioate is sourced from PubChem (CID 54504793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).