4-(3-bromo-4-chlorobenzoyl)morpholine-2-carbothioamide

C12H12BrClN2O2S — CID 107999080

IUPAC4-(3-bromo-4-chlorobenzoyl)morpholine-2-carbothioamide
SMILESNC(=S)C1CN(C(=O)c2ccc(Cl)c(Br)c2)CCO1
InChIInChI=1S/C12H12BrClN2O2S/c13-8-5-7(1-2-9(8)14)12(17)16-3-4-18-10(6-16)11(15)19/h1-2,5,10H,3-4,6H2,(H2,15,19)
InChIKeyPSWAPODDHWATQW-UHFFFAOYSA-N
MW363.66 g/mol
LogP2.23
Rot. Bonds2

About 4-(3-bromo-4-chlorobenzoyl)morpholine-2-carbothioamide

4-(3-bromo-4-chlorobenzoyl)morpholine-2-carbothioamide (PubChem CID 107999080) has the molecular formula C12H12BrClN2O2S and a molecular weight of 363.66 g/mol. Its IUPAC name is 4-(3-bromo-4-chlorobenzoyl)morpholine-2-carbothioamide.

Molecular Properties

Compound Name4-(3-bromo-4-chlorobenzoyl)morpholine-2-carbothioamide
PubChem CID107999080
Molecular FormulaC12H12BrClN2O2S
Molecular Weight363.66 g/mol
Exact Mass361.95
IUPAC Name4-(3-bromo-4-chlorobenzoyl)morpholine-2-carbothioamide
SMILESNC(=S)C1CN(C(=O)c2ccc(Cl)c(Br)c2)CCO1
InChIInChI=1S/C12H12BrClN2O2S/c13-8-5-7(1-2-9(8)14)12(17)16-3-4-18-10(6-16)11(15)19/h1-2,5,10H,3-4,6H2,(H2,15,19)
InChIKeyPSWAPODDHWATQW-UHFFFAOYSA-N
XLogP2.23
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.66
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(3-bromo-4-chlorobenzoyl)morpholine-2-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-chloro-4-hydroxybenzoyl)morpholine-2-carbothioamide
CID 79674323
4-(5-bromo-2-chlorobenzoyl)morpholine-2-carbothioamide
CID 79674231
4-(3-bromobenzoyl)morpholine-2-carbothioamide
CID 79674488
(3-bromo-4-chlorophenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 113330305
4-(3-fluoro-4-methylbenzoyl)morpholine-2-carbothioamide
CID 79675097
4-(3,5-difluorobenzoyl)morpholine-2-carbothioamide
CID 79675366
4-(3-fluoro-4-methoxybenzoyl)morpholine-2-carbothioamide
CID 79675182
methyl 2-[4-(3-bromo-4-chlorobenzoyl)morpholin-2-yl]acetate
CID 103842120
4-(3-chlorothiophene-2-carbonyl)morpholine-2-carbothioamide
CID 80644397
(3-bromo-4-chlorophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 107989730
4-(5-iodothiophene-3-carbonyl)morpholine-2-carbothioamide
CID 79693855
4-(4-chloro-3-methylbenzoyl)morpholine-2-carboxylic acid
CID 113265061

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-chlorobenzoyl)morpholine-2-carbothioamide?
The IUPAC name of 4-(3-bromo-4-chlorobenzoyl)morpholine-2-carbothioamide (CID 107999080) is 4-(3-bromo-4-chlorobenzoyl)morpholine-2-carbothioamide.
What is the SMILES notation for 4-(3-bromo-4-chlorobenzoyl)morpholine-2-carbothioamide?
The canonical SMILES for 4-(3-bromo-4-chlorobenzoyl)morpholine-2-carbothioamide is NC(=S)C1CN(C(=O)c2ccc(Cl)c(Br)c2)CCO1.
What is the InChIKey of 4-(3-bromo-4-chlorobenzoyl)morpholine-2-carbothioamide?
The InChIKey is PSWAPODDHWATQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2O2S/c13-8-5-7(1-2-9(8)14)12(17)16-3-4-18-10(6-16)11(15)19/h1-2,5,10H,3-4,6H2,(H2,15,19).
What are the key properties of 4-(3-bromo-4-chlorobenzoyl)morpholine-2-carbothioamide?
4-(3-bromo-4-chlorobenzoyl)morpholine-2-carbothioamide has a molecular weight of 363.66 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-chlorobenzoyl)morpholine-2-carbothioamide is sourced from PubChem (CID 107999080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).