N-[N-(2,2-dichloroethenyl)-C-(4-methylphenyl)carbonimidoyl]morpholine-4-carbothioamide

C15H17Cl2N3OS — CID 4224571

IUPACN-[N-(2,2-dichloroethenyl)-C-(4-methylphenyl)carbonimidoyl]morpholine-4-carbothioamide
SMILESCc1ccc(/C(=N/C=C(Cl)Cl)NC(=S)N2CCOCC2)cc1
InChIInChI=1S/C15H17Cl2N3OS/c1-11-2-4-12(5-3-11)14(18-10-13(16)17)19-15(22)20-6-8-21-9-7-20/h2-5,10H,6-9H2,1H3,(H,18,19,22)
InChIKeyXBESBEHFUWZAGJ-UHFFFAOYSA-N
MW358.29 g/mol
LogP3.22
Rot. Bonds2

About N-[N-(2,2-dichloroethenyl)-C-(4-methylphenyl)carbonimidoyl]morpholine-4-carbothioamide

N-[N-(2,2-dichloroethenyl)-C-(4-methylphenyl)carbonimidoyl]morpholine-4-carbothioamide (PubChem CID 4224571) has the molecular formula C15H17Cl2N3OS and a molecular weight of 358.29 g/mol. Its IUPAC name is N-[N-(2,2-dichloroethenyl)-C-(4-methylphenyl)carbonimidoyl]morpholine-4-carbothioamide.

Molecular Properties

Compound NameN-[N-(2,2-dichloroethenyl)-C-(4-methylphenyl)carbonimidoyl]morpholine-4-carbothioamide
PubChem CID4224571
Molecular FormulaC15H17Cl2N3OS
Molecular Weight358.29 g/mol
Exact Mass357.05
IUPAC NameN-[N-(2,2-dichloroethenyl)-C-(4-methylphenyl)carbonimidoyl]morpholine-4-carbothioamide
SMILESCc1ccc(/C(=N/C=C(Cl)Cl)NC(=S)N2CCOCC2)cc1
InChIInChI=1S/C15H17Cl2N3OS/c1-11-2-4-12(5-3-11)14(18-10-13(16)17)19-15(22)20-6-8-21-9-7-20/h2-5,10H,6-9H2,1H3,(H,18,19,22)
InChIKeyXBESBEHFUWZAGJ-UHFFFAOYSA-N
XLogP3.22
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.29
LogP ≤ 53.22
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[N-(2,2-dichloroethenyl)-C-(4-methylphenyl)carbonimidoyl]morpholine-4-carbothioamide?
The IUPAC name of N-[N-(2,2-dichloroethenyl)-C-(4-methylphenyl)carbonimidoyl]morpholine-4-carbothioamide (CID 4224571) is N-[N-(2,2-dichloroethenyl)-C-(4-methylphenyl)carbonimidoyl]morpholine-4-carbothioamide.
What is the SMILES notation for N-[N-(2,2-dichloroethenyl)-C-(4-methylphenyl)carbonimidoyl]morpholine-4-carbothioamide?
The canonical SMILES for N-[N-(2,2-dichloroethenyl)-C-(4-methylphenyl)carbonimidoyl]morpholine-4-carbothioamide is Cc1ccc(/C(=N/C=C(Cl)Cl)NC(=S)N2CCOCC2)cc1.
What is the InChIKey of N-[N-(2,2-dichloroethenyl)-C-(4-methylphenyl)carbonimidoyl]morpholine-4-carbothioamide?
The InChIKey is XBESBEHFUWZAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2N3OS/c1-11-2-4-12(5-3-11)14(18-10-13(16)17)19-15(22)20-6-8-21-9-7-20/h2-5,10H,6-9H2,1H3,(H,18,19,22).
What are the key properties of N-[N-(2,2-dichloroethenyl)-C-(4-methylphenyl)carbonimidoyl]morpholine-4-carbothioamide?
N-[N-(2,2-dichloroethenyl)-C-(4-methylphenyl)carbonimidoyl]morpholine-4-carbothioamide has a molecular weight of 358.29 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(2,2-dichloroethenyl)-C-(4-methylphenyl)carbonimidoyl]morpholine-4-carbothioamide is sourced from PubChem (CID 4224571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).