4-[(2-chlorophenyl)carbamothioyl]morpholine-2-carboxamide

C12H14ClN3O2S — CID 49315389

IUPAC4-[(2-chlorophenyl)carbamothioyl]morpholine-2-carboxamide
SMILESNC(=O)C1CN(C(=S)Nc2ccccc2Cl)CCO1
InChIInChI=1S/C12H14ClN3O2S/c13-8-3-1-2-4-9(8)15-12(19)16-5-6-18-10(7-16)11(14)17/h1-4,10H,5-7H2,(H2,14,17)(H,15,19)
InChIKeyLBFIXRVAILUXOR-UHFFFAOYSA-N
MW299.78 g/mol
LogP1.22
Rot. Bonds2

About 4-[(2-chlorophenyl)carbamothioyl]morpholine-2-carboxamide

4-[(2-chlorophenyl)carbamothioyl]morpholine-2-carboxamide (PubChem CID 49315389) has the molecular formula C12H14ClN3O2S and a molecular weight of 299.78 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)carbamothioyl]morpholine-2-carboxamide.

Molecular Properties

Compound Name4-[(2-chlorophenyl)carbamothioyl]morpholine-2-carboxamide
PubChem CID49315389
Molecular FormulaC12H14ClN3O2S
Molecular Weight299.78 g/mol
Exact Mass299.05
IUPAC Name4-[(2-chlorophenyl)carbamothioyl]morpholine-2-carboxamide
SMILESNC(=O)C1CN(C(=S)Nc2ccccc2Cl)CCO1
InChIInChI=1S/C12H14ClN3O2S/c13-8-3-1-2-4-9(8)15-12(19)16-5-6-18-10(7-16)11(14)17/h1-4,10H,5-7H2,(H2,14,17)(H,15,19)
InChIKeyLBFIXRVAILUXOR-UHFFFAOYSA-N
XLogP1.22
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 ≤ 51.22
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

methyl 4-[(2-chlorophenyl)carbamoyl]morpholine-2-carboxylate
CID 78927127
N-(2-chlorophenyl)-3-phenylpyrrolidine-1-carbothioamide
CID 5066117
(3S)-1-N-(2-chlorophenyl)piperidine-1,3-dicarboxamide
CID 7366630
2-carbamothioyl-N-phenylmorpholine-4-carboxamide
CID 79675023
(2S)-4-(2-anilinobenzoyl)morpholine-2-carboxamide
CID 94371242
2-carbamothioyl-N-(4-chlorophenyl)morpholine-4-carboxamide
CID 79674938
(3S)-1-[(2-methylphenyl)carbamothioyl]piperidine-3-carboxamide
CID 8628888
N-(2-chlorophenyl)-4-(oxolane-2-carbonyl)piperazine-1-carboxamide
CID 17297614
4-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)morpholine-2-carboxamide
CID 49418149
N-(2-chlorophenyl)-3-oxopiperazine-1-carbothioamide
CID 4967371
N-[1-[(2-chlorophenyl)carbamothioyl]piperidin-4-yl]-2-methylbenzamide
CID 43814168
4-N-(1-benzylpiperidin-4-yl)morpholine-2,4-dicarboxamide
CID 49471723

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)carbamothioyl]morpholine-2-carboxamide?
The IUPAC name of 4-[(2-chlorophenyl)carbamothioyl]morpholine-2-carboxamide (CID 49315389) is 4-[(2-chlorophenyl)carbamothioyl]morpholine-2-carboxamide.
What is the SMILES notation for 4-[(2-chlorophenyl)carbamothioyl]morpholine-2-carboxamide?
The canonical SMILES for 4-[(2-chlorophenyl)carbamothioyl]morpholine-2-carboxamide is NC(=O)C1CN(C(=S)Nc2ccccc2Cl)CCO1.
What is the InChIKey of 4-[(2-chlorophenyl)carbamothioyl]morpholine-2-carboxamide?
The InChIKey is LBFIXRVAILUXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2S/c13-8-3-1-2-4-9(8)15-12(19)16-5-6-18-10(7-16)11(14)17/h1-4,10H,5-7H2,(H2,14,17)(H,15,19).
What are the key properties of 4-[(2-chlorophenyl)carbamothioyl]morpholine-2-carboxamide?
4-[(2-chlorophenyl)carbamothioyl]morpholine-2-carboxamide has a molecular weight of 299.78 g/mol, XLogP of 1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)carbamothioyl]morpholine-2-carboxamide is sourced from PubChem (CID 49315389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).