2-carbamothioyl-N-(4-chlorophenyl)morpholine-4-carboxamide

C12H14ClN3O2S — CID 79674938

IUPAC2-carbamothioyl-N-(4-chlorophenyl)morpholine-4-carboxamide
SMILESNC(=S)C1CN(C(=O)Nc2ccc(Cl)cc2)CCO1
InChIInChI=1S/C12H14ClN3O2S/c13-8-1-3-9(4-2-8)15-12(17)16-5-6-18-10(7-16)11(14)19/h1-4,10H,5-7H2,(H2,14,19)(H,15,17)
InChIKeyDBMLPKJDKUJEHJ-UHFFFAOYSA-N
MW299.78 g/mol
LogP1.86
Rot. Bonds2

About 2-carbamothioyl-N-(4-chlorophenyl)morpholine-4-carboxamide

2-carbamothioyl-N-(4-chlorophenyl)morpholine-4-carboxamide (PubChem CID 79674938) has the molecular formula C12H14ClN3O2S and a molecular weight of 299.78 g/mol. Its IUPAC name is 2-carbamothioyl-N-(4-chlorophenyl)morpholine-4-carboxamide.

Molecular Properties

Compound Name2-carbamothioyl-N-(4-chlorophenyl)morpholine-4-carboxamide
PubChem CID79674938
Molecular FormulaC12H14ClN3O2S
Molecular Weight299.78 g/mol
Exact Mass299.05
IUPAC Name2-carbamothioyl-N-(4-chlorophenyl)morpholine-4-carboxamide
SMILESNC(=S)C1CN(C(=O)Nc2ccc(Cl)cc2)CCO1
InChIInChI=1S/C12H14ClN3O2S/c13-8-1-3-9(4-2-8)15-12(17)16-5-6-18-10(7-16)11(14)19/h1-4,10H,5-7H2,(H2,14,19)(H,15,17)
InChIKeyDBMLPKJDKUJEHJ-UHFFFAOYSA-N
XLogP1.86
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-carbamothioyl-N-phenylmorpholine-4-carboxamide
CID 79675023
N-(4-chlorophenyl)-1,3-oxazolidine-3-carboxamide
CID 110749558
2-carbamimidoyl-N-(4-fluorophenyl)morpholine-4-carboxamide
CID 79675785
(3R,4S)-N-(4-chlorophenyl)-3,4-dihydroxypyrrolidine-1-carboxamide
CID 79411419
N-(4-chlorophenyl)-2-(2-methylphenyl)morpholine-4-carboxamide
CID 110364497
4-(3-chloro-4-hydroxybenzoyl)morpholine-2-carbothioamide
CID 79674323
4-(3-chlorothiophene-2-carbonyl)morpholine-2-carbothioamide
CID 80644397
(3R)-3-amino-N-(4-chlorophenyl)pyrrolidine-1-carboxamide;hydrochloride
CID 165430484
4-(3-bromo-4-chlorobenzoyl)morpholine-2-carbothioamide
CID 107999080
4-[(4-bromo-3-fluorophenyl)carbamoyl]morpholine-2-carboxylic acid
CID 65437199
4-(5-bromo-2-chlorobenzoyl)morpholine-2-carbothioamide
CID 79674231
4-[(2-bromo-5-chlorophenyl)carbamoyl]morpholine-2-carboxylic acid
CID 81280527

Frequently Asked Questions

What is the IUPAC name of 2-carbamothioyl-N-(4-chlorophenyl)morpholine-4-carboxamide?
The IUPAC name of 2-carbamothioyl-N-(4-chlorophenyl)morpholine-4-carboxamide (CID 79674938) is 2-carbamothioyl-N-(4-chlorophenyl)morpholine-4-carboxamide.
What is the SMILES notation for 2-carbamothioyl-N-(4-chlorophenyl)morpholine-4-carboxamide?
The canonical SMILES for 2-carbamothioyl-N-(4-chlorophenyl)morpholine-4-carboxamide is NC(=S)C1CN(C(=O)Nc2ccc(Cl)cc2)CCO1.
What is the InChIKey of 2-carbamothioyl-N-(4-chlorophenyl)morpholine-4-carboxamide?
The InChIKey is DBMLPKJDKUJEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2S/c13-8-1-3-9(4-2-8)15-12(17)16-5-6-18-10(7-16)11(14)19/h1-4,10H,5-7H2,(H2,14,19)(H,15,17).
What are the key properties of 2-carbamothioyl-N-(4-chlorophenyl)morpholine-4-carboxamide?
2-carbamothioyl-N-(4-chlorophenyl)morpholine-4-carboxamide has a molecular weight of 299.78 g/mol, XLogP of 1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-N-(4-chlorophenyl)morpholine-4-carboxamide is sourced from PubChem (CID 79674938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).