N-(3-chloro-4-fluorophenyl)morpholine-4-carbothioamide

C11H12ClFN2OS — CID 971248

IUPACN-(3-chloro-4-fluorophenyl)morpholine-4-carbothioamide
SMILESFc1ccc(NC(=S)N2CCOCC2)cc1Cl
InChIInChI=1S/C11H12ClFN2OS/c12-9-7-8(1-2-10(9)13)14-11(17)15-3-5-16-6-4-15/h1-2,7H,3-6H2,(H,14,17)
InChIKeyDMZLXOSAELJSPD-UHFFFAOYSA-N
MW274.75 g/mol
LogP2.51
Rot. Bonds1

About N-(3-chloro-4-fluorophenyl)morpholine-4-carbothioamide

N-(3-chloro-4-fluorophenyl)morpholine-4-carbothioamide (PubChem CID 971248) has the molecular formula C11H12ClFN2OS and a molecular weight of 274.75 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)morpholine-4-carbothioamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)morpholine-4-carbothioamide
PubChem CID971248
Molecular FormulaC11H12ClFN2OS
Molecular Weight274.75 g/mol
Exact Mass274.03
IUPAC NameN-(3-chloro-4-fluorophenyl)morpholine-4-carbothioamide
SMILESFc1ccc(NC(=S)N2CCOCC2)cc1Cl
InChIInChI=1S/C11H12ClFN2OS/c12-9-7-8(1-2-10(9)13)14-11(17)15-3-5-16-6-4-15/h1-2,7H,3-6H2,(H,14,17)
InChIKeyDMZLXOSAELJSPD-UHFFFAOYSA-N
XLogP2.51
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.75
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)morpholine-4-carboxamide
CID 759971
4-(3-Chlorophenylcarbamoyl)morpholine
CID 707647
N'-(2-(Morpholin-4-yl)ethyl)-N-phenylcarbamimidothioic acid
CID 722642
1-(3-Chlorophenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 2877030
N-phenylmorpholine-4-carbothioamide
CID 668271
N-(4-chlorophenyl)-N'-[2-(4-morpholinyl)ethyl]thiourea
CID 841905
N-(3-chlorophenyl)-4-methyl-1-piperazinecarbothioamide
CID 881841
Cambridge id 5628081
CID 234240
N-(4-chloro-2-fluorophenyl)-N'-[2-(4-morpholinyl)ethyl]thiourea
CID 714364
1-(3-Chlorophenyl)-3-(3-morpholin-4-ylpropyl)thiourea
CID 1592843
N-(2-fluorophenyl)-2,6-dimethylmorpholine-4-carbothioamide
CID 2930103
N-(3-chlorophenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide
CID 4034437

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)morpholine-4-carbothioamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)morpholine-4-carbothioamide (CID 971248) is N-(3-chloro-4-fluorophenyl)morpholine-4-carbothioamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)morpholine-4-carbothioamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)morpholine-4-carbothioamide is Fc1ccc(NC(=S)N2CCOCC2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)morpholine-4-carbothioamide?
The InChIKey is DMZLXOSAELJSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN2OS/c12-9-7-8(1-2-10(9)13)14-11(17)15-3-5-16-6-4-15/h1-2,7H,3-6H2,(H,14,17).
What are the key properties of N-(3-chloro-4-fluorophenyl)morpholine-4-carbothioamide?
N-(3-chloro-4-fluorophenyl)morpholine-4-carbothioamide has a molecular weight of 274.75 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)morpholine-4-carbothioamide is sourced from PubChem (CID 971248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).