methyl 2-(carbamothioylamino)-4-(morpholine-4-carbonyl)benzoate

C14H17N3O4S — CID 169358231

IUPACmethyl 2-(carbamothioylamino)-4-(morpholine-4-carbonyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCOCC2)cc1NC(N)=S
InChIInChI=1S/C14H17N3O4S/c1-20-13(19)10-3-2-9(8-11(10)16-14(15)22)12(18)17-4-6-21-7-5-17/h2-3,8H,4-7H2,1H3,(H3,15,16,22)
InChIKeyBGASLYLAHFFPOQ-UHFFFAOYSA-N
MW323.37 g/mol
LogP0.60
Rot. Bonds3

About methyl 2-(carbamothioylamino)-4-(morpholine-4-carbonyl)benzoate

methyl 2-(carbamothioylamino)-4-(morpholine-4-carbonyl)benzoate (PubChem CID 169358231) has the molecular formula C14H17N3O4S and a molecular weight of 323.37 g/mol. Its IUPAC name is methyl 2-(carbamothioylamino)-4-(morpholine-4-carbonyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(carbamothioylamino)-4-(morpholine-4-carbonyl)benzoate
PubChem CID169358231
Molecular FormulaC14H17N3O4S
Molecular Weight323.37 g/mol
Exact Mass323.09
IUPAC Namemethyl 2-(carbamothioylamino)-4-(morpholine-4-carbonyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCOCC2)cc1NC(N)=S
InChIInChI=1S/C14H17N3O4S/c1-20-13(19)10-3-2-9(8-11(10)16-14(15)22)12(18)17-4-6-21-7-5-17/h2-3,8H,4-7H2,1H3,(H3,15,16,22)
InChIKeyBGASLYLAHFFPOQ-UHFFFAOYSA-N
XLogP0.60
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(morpholine-4-carbothioyl)benzoate
CID 974575
(3,4-dimethoxyphenyl)-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)methanone
CID 4600615
methyl 4,5-dimethoxy-2-(morpholine-4-carbothioylamino)benzoate
CID 1253395
N-[2-methoxy-5-(morpholine-4-carbonyl)phenyl]propanamide
CID 50875914
2-methoxy-6-(morpholine-4-carbonyl)quinoline-4-carboxamide
CID 177077740
dimethyl 2-[[2-(2-morpholin-4-ylethylamino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate
CID 108517524
N-[2-methoxy-5-(morpholine-4-carbonyl)phenyl]-2-methylbenzamide
CID 50875897
methyl 5-amino-1-[4-(morpholine-4-carbonyl)phenyl]pyrazole-4-carboxylate
CID 46363474
4-amino-3-methoxy-N-[2-methyl-5-(morpholine-4-carbonyl)phenyl]butanamide
CID 120592838
methyl 4-chloro-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]benzoate
CID 109153479
dimethyl 2-[[4-(morpholin-4-ylsulfonylmethyl)benzoyl]amino]benzene-1,4-dicarboxylate
CID 28580238
2-(4-aminophenyl)-N-[2-methoxy-5-(morpholine-4-carbonyl)phenyl]acetamide
CID 119755689

Frequently Asked Questions

What is the IUPAC name of methyl 2-(carbamothioylamino)-4-(morpholine-4-carbonyl)benzoate?
The IUPAC name of methyl 2-(carbamothioylamino)-4-(morpholine-4-carbonyl)benzoate (CID 169358231) is methyl 2-(carbamothioylamino)-4-(morpholine-4-carbonyl)benzoate.
What is the SMILES notation for methyl 2-(carbamothioylamino)-4-(morpholine-4-carbonyl)benzoate?
The canonical SMILES for methyl 2-(carbamothioylamino)-4-(morpholine-4-carbonyl)benzoate is COC(=O)c1ccc(C(=O)N2CCOCC2)cc1NC(N)=S.
What is the InChIKey of methyl 2-(carbamothioylamino)-4-(morpholine-4-carbonyl)benzoate?
The InChIKey is BGASLYLAHFFPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4S/c1-20-13(19)10-3-2-9(8-11(10)16-14(15)22)12(18)17-4-6-21-7-5-17/h2-3,8H,4-7H2,1H3,(H3,15,16,22).
What are the key properties of methyl 2-(carbamothioylamino)-4-(morpholine-4-carbonyl)benzoate?
methyl 2-(carbamothioylamino)-4-(morpholine-4-carbonyl)benzoate has a molecular weight of 323.37 g/mol, XLogP of 0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(carbamothioylamino)-4-(morpholine-4-carbonyl)benzoate is sourced from PubChem (CID 169358231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).