4-(3-chloro-4-hydroxybenzoyl)morpholine-2-carbothioamide

C12H13ClN2O3S — CID 79674323

IUPAC4-(3-chloro-4-hydroxybenzoyl)morpholine-2-carbothioamide
SMILESNC(=S)C1CN(C(=O)c2ccc(O)c(Cl)c2)CCO1
InChIInChI=1S/C12H13ClN2O3S/c13-8-5-7(1-2-9(8)16)12(17)15-3-4-18-10(6-15)11(14)19/h1-2,5,10,16H,3-4,6H2,(H2,14,19)
InChIKeyZORZGAASNFNUAK-UHFFFAOYSA-N
MW300.77 g/mol
LogP1.17
Rot. Bonds2

About 4-(3-chloro-4-hydroxybenzoyl)morpholine-2-carbothioamide

4-(3-chloro-4-hydroxybenzoyl)morpholine-2-carbothioamide (PubChem CID 79674323) has the molecular formula C12H13ClN2O3S and a molecular weight of 300.77 g/mol. Its IUPAC name is 4-(3-chloro-4-hydroxybenzoyl)morpholine-2-carbothioamide.

Molecular Properties

Compound Name4-(3-chloro-4-hydroxybenzoyl)morpholine-2-carbothioamide
PubChem CID79674323
Molecular FormulaC12H13ClN2O3S
Molecular Weight300.77 g/mol
Exact Mass300.03
IUPAC Name4-(3-chloro-4-hydroxybenzoyl)morpholine-2-carbothioamide
SMILESNC(=S)C1CN(C(=O)c2ccc(O)c(Cl)c2)CCO1
InChIInChI=1S/C12H13ClN2O3S/c13-8-5-7(1-2-9(8)16)12(17)15-3-4-18-10(6-15)11(14)19/h1-2,5,10,16H,3-4,6H2,(H2,14,19)
InChIKeyZORZGAASNFNUAK-UHFFFAOYSA-N
XLogP1.17
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.77
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-bromo-4-chlorobenzoyl)morpholine-2-carbothioamide
CID 107999080
4-(3-fluoro-4-methylbenzoyl)morpholine-2-carbothioamide
CID 79675097
4-(3-bromobenzoyl)morpholine-2-carbothioamide
CID 79674488
4-(5-bromo-2-chlorobenzoyl)morpholine-2-carbothioamide
CID 79674231
4-(3,5-difluorobenzoyl)morpholine-2-carbothioamide
CID 79675366
4-(3-fluoro-4-methoxybenzoyl)morpholine-2-carbothioamide
CID 79675182
4-(3-chlorothiophene-2-carbonyl)morpholine-2-carbothioamide
CID 80644397
4-(2,4,6-trimethylbenzoyl)morpholine-2-carbothioamide
CID 79674045
4-(5-iodothiophene-3-carbonyl)morpholine-2-carbothioamide
CID 79693855
4-(2-fluoro-6-hydroxybenzoyl)morpholine-2-carbothioamide
CID 107014952
4-(1-methylpyrazole-4-carbonyl)morpholine-2-carbothioamide
CID 79674149
4-(4-chloro-3-methylbenzoyl)morpholine-2-carboxylic acid
CID 113265061

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-hydroxybenzoyl)morpholine-2-carbothioamide?
The IUPAC name of 4-(3-chloro-4-hydroxybenzoyl)morpholine-2-carbothioamide (CID 79674323) is 4-(3-chloro-4-hydroxybenzoyl)morpholine-2-carbothioamide.
What is the SMILES notation for 4-(3-chloro-4-hydroxybenzoyl)morpholine-2-carbothioamide?
The canonical SMILES for 4-(3-chloro-4-hydroxybenzoyl)morpholine-2-carbothioamide is NC(=S)C1CN(C(=O)c2ccc(O)c(Cl)c2)CCO1.
What is the InChIKey of 4-(3-chloro-4-hydroxybenzoyl)morpholine-2-carbothioamide?
The InChIKey is ZORZGAASNFNUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3S/c13-8-5-7(1-2-9(8)16)12(17)15-3-4-18-10(6-15)11(14)19/h1-2,5,10,16H,3-4,6H2,(H2,14,19).
What are the key properties of 4-(3-chloro-4-hydroxybenzoyl)morpholine-2-carbothioamide?
4-(3-chloro-4-hydroxybenzoyl)morpholine-2-carbothioamide has a molecular weight of 300.77 g/mol, XLogP of 1.17, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-hydroxybenzoyl)morpholine-2-carbothioamide is sourced from PubChem (CID 79674323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).