methyl 4-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioylcarbamoyl]benzoate

C21H22N2O5S — CID 17178607

IUPACmethyl 4-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NC(=S)Nc2ccc(OCC3CCCO3)cc2)cc1
InChIInChI=1S/C21H22N2O5S/c1-26-20(25)15-6-4-14(5-7-15)19(24)23-21(29)22-16-8-10-17(11-9-16)28-13-18-3-2-12-27-18/h4-11,18H,2-3,12-13H2,1H3,(H2,22,23,24,29)
InChIKeyZSJDNOQDXNFZGR-UHFFFAOYSA-N
MW414.48 g/mol
LogP3.16
Rot. Bonds6

About methyl 4-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioylcarbamoyl]benzoate

methyl 4-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioylcarbamoyl]benzoate (PubChem CID 17178607) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is methyl 4-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioylcarbamoyl]benzoate
PubChem CID17178607
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Namemethyl 4-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NC(=S)Nc2ccc(OCC3CCCO3)cc2)cc1
InChIInChI=1S/C21H22N2O5S/c1-26-20(25)15-6-4-14(5-7-15)19(24)23-21(29)22-16-8-10-17(11-9-16)28-13-18-3-2-12-27-18/h4-11,18H,2-3,12-13H2,1H3,(H2,22,23,24,29)
InChIKeyZSJDNOQDXNFZGR-UHFFFAOYSA-N
XLogP3.16
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioylcarbamoyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[[4-(oxolan-2-ylmethoxy)benzoyl]amino]benzoate
CID 17222269
4-chloro-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 4958006
N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-phenylbenzamide
CID 4958001
4-butan-2-yloxy-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 17141640
3-bromo-4-methyl-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 4958031
3,4,5-trimethoxy-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 4958021
2,2-dimethyl-N-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]propanamide
CID 8544018
N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]cyclopropanecarboxamide
CID 4958027
methyl 4-[[2-oxo-2-[4-(oxolan-2-ylmethoxy)anilino]ethyl]amino]benzoate
CID 54816958
3,5-dinitro-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 4958009
4-(2-methoxyethoxy)-N-[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]benzamide
CID 40796712
N-[[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]pentanamide
CID 8543982

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioylcarbamoyl]benzoate?
The IUPAC name of methyl 4-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioylcarbamoyl]benzoate (CID 17178607) is methyl 4-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioylcarbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioylcarbamoyl]benzoate?
The canonical SMILES for methyl 4-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioylcarbamoyl]benzoate is COC(=O)c1ccc(C(=O)NC(=S)Nc2ccc(OCC3CCCO3)cc2)cc1.
What is the InChIKey of methyl 4-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioylcarbamoyl]benzoate?
The InChIKey is ZSJDNOQDXNFZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-26-20(25)15-6-4-14(5-7-15)19(24)23-21(29)22-16-8-10-17(11-9-16)28-13-18-3-2-12-27-18/h4-11,18H,2-3,12-13H2,1H3,(H2,22,23,24,29).
What are the key properties of methyl 4-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioylcarbamoyl]benzoate?
methyl 4-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioylcarbamoyl]benzoate has a molecular weight of 414.48 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioylcarbamoyl]benzoate is sourced from PubChem (CID 17178607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).