N-[(2-chlorophenyl)methylideneamino]morpholine-4-carbothioamide

C12H14ClN3OS — CID 829169

IUPACN-[(2-chlorophenyl)methylideneamino]morpholine-4-carbothioamide
SMILESS=C(NN=Cc1ccccc1Cl)N1CCOCC1
InChIInChI=1S/C12H14ClN3OS/c13-11-4-2-1-3-10(11)9-14-15-12(18)16-5-7-17-8-6-16/h1-4,9H,5-8H2,(H,15,18)
InChIKeyIUZZQJPMMMTUSS-UHFFFAOYSA-N
MW283.78 g/mol
LogP1.88
Rot. Bonds2

About N-[(2-chlorophenyl)methylideneamino]morpholine-4-carbothioamide

N-[(2-chlorophenyl)methylideneamino]morpholine-4-carbothioamide (PubChem CID 829169) has the molecular formula C12H14ClN3OS and a molecular weight of 283.78 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methylideneamino]morpholine-4-carbothioamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methylideneamino]morpholine-4-carbothioamide
PubChem CID829169
Molecular FormulaC12H14ClN3OS
Molecular Weight283.78 g/mol
Exact Mass283.05
IUPAC NameN-[(2-chlorophenyl)methylideneamino]morpholine-4-carbothioamide
SMILESS=C(NN=Cc1ccccc1Cl)N1CCOCC1
InChIInChI=1S/C12H14ClN3OS/c13-11-4-2-1-3-10(11)9-14-15-12(18)16-5-7-17-8-6-16/h1-4,9H,5-8H2,(H,15,18)
InChIKeyIUZZQJPMMMTUSS-UHFFFAOYSA-N
XLogP1.88
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.78
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methylideneamino]morpholine-4-carbothioamide?
The IUPAC name of N-[(2-chlorophenyl)methylideneamino]morpholine-4-carbothioamide (CID 829169) is N-[(2-chlorophenyl)methylideneamino]morpholine-4-carbothioamide.
What is the SMILES notation for N-[(2-chlorophenyl)methylideneamino]morpholine-4-carbothioamide?
The canonical SMILES for N-[(2-chlorophenyl)methylideneamino]morpholine-4-carbothioamide is S=C(NN=Cc1ccccc1Cl)N1CCOCC1.
What is the InChIKey of N-[(2-chlorophenyl)methylideneamino]morpholine-4-carbothioamide?
The InChIKey is IUZZQJPMMMTUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3OS/c13-11-4-2-1-3-10(11)9-14-15-12(18)16-5-7-17-8-6-16/h1-4,9H,5-8H2,(H,15,18).
What are the key properties of N-[(2-chlorophenyl)methylideneamino]morpholine-4-carbothioamide?
N-[(2-chlorophenyl)methylideneamino]morpholine-4-carbothioamide has a molecular weight of 283.78 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methylideneamino]morpholine-4-carbothioamide is sourced from PubChem (CID 829169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).