4-(2-carbamothioyl-4-chlorophenyl)-N-methylmorpholine-3-carboxamide

C13H16ClN3O2S — CID 83098502

IUPAC4-(2-carbamothioyl-4-chlorophenyl)-N-methylmorpholine-3-carboxamide
SMILESCNC(=O)C1COCCN1c1ccc(Cl)cc1C(N)=S
InChIInChI=1S/C13H16ClN3O2S/c1-16-13(18)11-7-19-5-4-17(11)10-3-2-8(14)6-9(10)12(15)20/h2-3,6,11H,4-5,7H2,1H3,(H2,15,20)(H,16,18)
InChIKeyNLVVYWONRCWRHG-UHFFFAOYSA-N
MW313.81 g/mol
LogP0.93
Rot. Bonds3

About 4-(2-carbamothioyl-4-chlorophenyl)-N-methylmorpholine-3-carboxamide

4-(2-carbamothioyl-4-chlorophenyl)-N-methylmorpholine-3-carboxamide (PubChem CID 83098502) has the molecular formula C13H16ClN3O2S and a molecular weight of 313.81 g/mol. Its IUPAC name is 4-(2-carbamothioyl-4-chlorophenyl)-N-methylmorpholine-3-carboxamide.

Molecular Properties

Compound Name4-(2-carbamothioyl-4-chlorophenyl)-N-methylmorpholine-3-carboxamide
PubChem CID83098502
Molecular FormulaC13H16ClN3O2S
Molecular Weight313.81 g/mol
Exact Mass313.07
IUPAC Name4-(2-carbamothioyl-4-chlorophenyl)-N-methylmorpholine-3-carboxamide
SMILESCNC(=O)C1COCCN1c1ccc(Cl)cc1C(N)=S
InChIInChI=1S/C13H16ClN3O2S/c1-16-13(18)11-7-19-5-4-17(11)10-3-2-8(14)6-9(10)12(15)20/h2-3,6,11H,4-5,7H2,1H3,(H2,15,20)(H,16,18)
InChIKeyNLVVYWONRCWRHG-UHFFFAOYSA-N
XLogP0.93
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 50.93
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

methyl 4-(2-carbamothioyl-4-fluorophenyl)morpholine-3-carboxylate
CID 104774669
1-(2-carbamothioyl-4-chlorophenyl)-N-methylpiperidine-4-carboxamide
CID 62493518
4-[2-(2,5-dichlorophenyl)-2-oxoethyl]-N-methylmorpholine-3-carboxamide
CID 83102101
3-amino-4-[3-(methylcarbamoyl)morpholin-4-yl]benzoic acid
CID 83103492
2-amino-4-fluoro-5-[3-(methylcarbamoyl)morpholin-4-yl]benzoic acid
CID 83105182
methyl 4-(2-carbamothioylphenyl)morpholine-3-carboxylate
CID 104774646
4-(4,6-dichloro-1,3,5-triazin-2-yl)-N-methylmorpholine-3-carboxamide
CID 83103129
4-[2-(aminomethyl)-3-chlorophenyl]-N-methylmorpholine-3-carboxamide
CID 83106780
5-chloro-2-[2-(methylcarbamoyl)pyrrolidin-1-yl]benzoic acid
CID 55010109
2-amino-3-[3-(methylcarbamoyl)morpholin-4-yl]benzoic acid
CID 83103635
4-(2-amino-5-bromophenyl)-N-methylmorpholine-3-carboxamide
CID 83107043
5-chloro-2-morpholin-4-ylbenzenecarbothioamide
CID 62492802

Frequently Asked Questions

What is the IUPAC name of 4-(2-carbamothioyl-4-chlorophenyl)-N-methylmorpholine-3-carboxamide?
The IUPAC name of 4-(2-carbamothioyl-4-chlorophenyl)-N-methylmorpholine-3-carboxamide (CID 83098502) is 4-(2-carbamothioyl-4-chlorophenyl)-N-methylmorpholine-3-carboxamide.
What is the SMILES notation for 4-(2-carbamothioyl-4-chlorophenyl)-N-methylmorpholine-3-carboxamide?
The canonical SMILES for 4-(2-carbamothioyl-4-chlorophenyl)-N-methylmorpholine-3-carboxamide is CNC(=O)C1COCCN1c1ccc(Cl)cc1C(N)=S.
What is the InChIKey of 4-(2-carbamothioyl-4-chlorophenyl)-N-methylmorpholine-3-carboxamide?
The InChIKey is NLVVYWONRCWRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2S/c1-16-13(18)11-7-19-5-4-17(11)10-3-2-8(14)6-9(10)12(15)20/h2-3,6,11H,4-5,7H2,1H3,(H2,15,20)(H,16,18).
What are the key properties of 4-(2-carbamothioyl-4-chlorophenyl)-N-methylmorpholine-3-carboxamide?
4-(2-carbamothioyl-4-chlorophenyl)-N-methylmorpholine-3-carboxamide has a molecular weight of 313.81 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carbamothioyl-4-chlorophenyl)-N-methylmorpholine-3-carboxamide is sourced from PubChem (CID 83098502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).