4-(5-bromo-2-chlorobenzoyl)morpholine-2-carbothioamide

C12H12BrClN2O2S — CID 79674231

IUPAC4-(5-bromo-2-chlorobenzoyl)morpholine-2-carbothioamide
SMILESNC(=S)C1CN(C(=O)c2cc(Br)ccc2Cl)CCO1
InChIInChI=1S/C12H12BrClN2O2S/c13-7-1-2-9(14)8(5-7)12(17)16-3-4-18-10(6-16)11(15)19/h1-2,5,10H,3-4,6H2,(H2,15,19)
InChIKeyDPDVHRFLALPRTG-UHFFFAOYSA-N
MW363.66 g/mol
LogP2.23
Rot. Bonds2

About 4-(5-bromo-2-chlorobenzoyl)morpholine-2-carbothioamide

4-(5-bromo-2-chlorobenzoyl)morpholine-2-carbothioamide (PubChem CID 79674231) has the molecular formula C12H12BrClN2O2S and a molecular weight of 363.66 g/mol. Its IUPAC name is 4-(5-bromo-2-chlorobenzoyl)morpholine-2-carbothioamide.

Molecular Properties

Compound Name4-(5-bromo-2-chlorobenzoyl)morpholine-2-carbothioamide
PubChem CID79674231
Molecular FormulaC12H12BrClN2O2S
Molecular Weight363.66 g/mol
Exact Mass361.95
IUPAC Name4-(5-bromo-2-chlorobenzoyl)morpholine-2-carbothioamide
SMILESNC(=S)C1CN(C(=O)c2cc(Br)ccc2Cl)CCO1
InChIInChI=1S/C12H12BrClN2O2S/c13-7-1-2-9(14)8(5-7)12(17)16-3-4-18-10(6-16)11(15)19/h1-2,5,10H,3-4,6H2,(H2,15,19)
InChIKeyDPDVHRFLALPRTG-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'}

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Related Compounds

4-(3-bromo-4-chlorobenzoyl)morpholine-2-carbothioamide
CID 107999080
4-(3-bromobenzoyl)morpholine-2-carbothioamide
CID 79674488
4-(5-bromo-2-chlorobenzoyl)morpholine-2-carbonitrile
CID 78945745
4-(3-chloro-4-hydroxybenzoyl)morpholine-2-carbothioamide
CID 79674323
4-(2-iodobenzoyl)morpholine-2-carbothioamide
CID 79674398
4-(3-chlorothiophene-2-carbonyl)morpholine-2-carbothioamide
CID 80644397
4-(2,4-difluorobenzoyl)morpholine-2-carbothioamide
CID 79674395
methyl 4-(2-amino-5-bromobenzoyl)morpholine-2-carboxylate
CID 115534989
(5-bromo-2-chlorophenyl)-(3-methylpiperidin-1-yl)methanone
CID 17217216
(5-bromo-2-chlorophenyl)-(3-bromopyrrolidin-1-yl)methanone
CID 80677503
4-(3,5-difluorobenzoyl)morpholine-2-carbothioamide
CID 79675366
4-(2,4,6-trimethylbenzoyl)morpholine-2-carbothioamide
CID 79674045

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-chlorobenzoyl)morpholine-2-carbothioamide?
The IUPAC name of 4-(5-bromo-2-chlorobenzoyl)morpholine-2-carbothioamide (CID 79674231) is 4-(5-bromo-2-chlorobenzoyl)morpholine-2-carbothioamide.
What is the SMILES notation for 4-(5-bromo-2-chlorobenzoyl)morpholine-2-carbothioamide?
The canonical SMILES for 4-(5-bromo-2-chlorobenzoyl)morpholine-2-carbothioamide is NC(=S)C1CN(C(=O)c2cc(Br)ccc2Cl)CCO1.
What is the InChIKey of 4-(5-bromo-2-chlorobenzoyl)morpholine-2-carbothioamide?
The InChIKey is DPDVHRFLALPRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2O2S/c13-7-1-2-9(14)8(5-7)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-(5-bromo-2-chlorobenzoyl)morpholine-2-carbothioamide?
4-(5-bromo-2-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-(5-bromo-2-chlorobenzoyl)morpholine-2-carbothioamide is sourced from PubChem (CID 79674231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).