methyl 3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate

C24H29N3O5S — CID 17336542

IUPACmethyl 3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate
SMILESCCC(C)Oc1cccc(C(=O)NC(=S)Nc2cc(C(=O)OC)ccc2N2CCOCC2)c1
InChIInChI=1S/C24H29N3O5S/c1-4-16(2)32-19-7-5-6-17(14-19)22(28)26-24(33)25-20-15-18(23(29)30-3)8-9-21(20)27-10-12-31-13-11-27/h5-9,14-16H,4,10-13H2,1-3H3,(H2,25,26,28,33)
InChIKeyGPLMCPWGMPIQPO-UHFFFAOYSA-N
MW471.58 g/mol
LogP3.61
Rot. Bonds7

About methyl 3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate

methyl 3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate (PubChem CID 17336542) has the molecular formula C24H29N3O5S and a molecular weight of 471.58 g/mol. Its IUPAC name is methyl 3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate
PubChem CID17336542
Molecular FormulaC24H29N3O5S
Molecular Weight471.58 g/mol
Exact Mass471.18
IUPAC Namemethyl 3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate
SMILESCCC(C)Oc1cccc(C(=O)NC(=S)Nc2cc(C(=O)OC)ccc2N2CCOCC2)c1
InChIInChI=1S/C24H29N3O5S/c1-4-16(2)32-19-7-5-6-17(14-19)22(28)26-24(33)25-20-15-18(23(29)30-3)8-9-21(20)27-10-12-31-13-11-27/h5-9,14-16H,4,10-13H2,1-3H3,(H2,25,26,28,33)
InChIKeyGPLMCPWGMPIQPO-UHFFFAOYSA-N
XLogP3.61
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate with MolForge

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Related Compounds

ethyl 3-[(3-butan-2-yloxybenzoyl)amino]-4-morpholin-4-ylbenzoate
CID 43913387
4-butan-2-yloxy-N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 3287448
methyl 3-[[3-(2-methylpropoxy)benzoyl]amino]-4-morpholin-4-ylbenzoate
CID 16654377
3-butan-2-yloxy-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
CID 17150087
methyl 4-morpholin-4-yl-3-[(4-phenylbenzoyl)carbamothioylamino]benzoate
CID 17336444
methyl 3-[(3,4-dichlorobenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate
CID 17336341
ethyl 4-morpholin-4-yl-3-[(3-propan-2-yloxybenzoyl)amino]benzoate
CID 16740402
methyl 3-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate
CID 17336384
3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-4-chlorobenzoic acid
CID 4506174
N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 3956837
3-butan-2-yloxy-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17150093
methyl 4-morpholin-4-yl-3-[[5-(3-nitrophenyl)furan-2-carbonyl]carbamothioylamino]benzoate
CID 17336527

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate?
The IUPAC name of methyl 3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate (CID 17336542) is methyl 3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate.
What is the SMILES notation for methyl 3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate?
The canonical SMILES for methyl 3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate is CCC(C)Oc1cccc(C(=O)NC(=S)Nc2cc(C(=O)OC)ccc2N2CCOCC2)c1.
What is the InChIKey of methyl 3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate?
The InChIKey is GPLMCPWGMPIQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O5S/c1-4-16(2)32-19-7-5-6-17(14-19)22(28)26-24(33)25-20-15-18(23(29)30-3)8-9-21(20)27-10-12-31-13-11-27/h5-9,14-16H,4,10-13H2,1-3H3,(H2,25,26,28,33).
What are the key properties of methyl 3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate?
methyl 3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate has a molecular weight of 471.58 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate is sourced from PubChem (CID 17336542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).