3,4,5-trimethoxy-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide

C22H26N2O6S — CID 4958021

IUPAC3,4,5-trimethoxy-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
SMILESCOc1cc(C(=O)NC(=S)Nc2ccc(OCC3CCCO3)cc2)cc(OC)c1OC
InChIInChI=1S/C22H26N2O6S/c1-26-18-11-14(12-19(27-2)20(18)28-3)21(25)24-22(31)23-15-6-8-16(9-7-15)30-13-17-5-4-10-29-17/h6-9,11-12,17H,4-5,10,13H2,1-3H3,(H2,23,24,25,31)
InChIKeyMQHFZFZEIDZNDS-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.40
Rot. Bonds8

About 3,4,5-trimethoxy-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide

3,4,5-trimethoxy-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide (PubChem CID 4958021) has the molecular formula C22H26N2O6S and a molecular weight of 446.53 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
PubChem CID4958021
Molecular FormulaC22H26N2O6S
Molecular Weight446.53 g/mol
Exact Mass446.15
IUPAC Name3,4,5-trimethoxy-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
SMILESCOc1cc(C(=O)NC(=S)Nc2ccc(OCC3CCCO3)cc2)cc(OC)c1OC
InChIInChI=1S/C22H26N2O6S/c1-26-18-11-14(12-19(27-2)20(18)28-3)21(25)24-22(31)23-15-6-8-16(9-7-15)30-13-17-5-4-10-29-17/h6-9,11-12,17H,4-5,10,13H2,1-3H3,(H2,23,24,25,31)
InChIKeyMQHFZFZEIDZNDS-UHFFFAOYSA-N
XLogP3.40
TPSA87.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178607
3,5-dinitro-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 4958009
4-chloro-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 4958006
3-bromo-4-methyl-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 4958031
3,4,5-trimethoxy-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17161275
N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-phenylbenzamide
CID 4958001
3,4,5-trimethoxy-N-[4-(oxiran-2-ylmethoxy)phenyl]benzamide
CID 11100457
3,4,5-trimethoxy-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]benzamide
CID 46469688
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
4-butan-2-yloxy-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 17141640
2-ethoxy-N-[[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]benzamide
CID 8544151

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide (CID 4958021) is 3,4,5-trimethoxy-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide is COc1cc(C(=O)NC(=S)Nc2ccc(OCC3CCCO3)cc2)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide?
The InChIKey is MQHFZFZEIDZNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6S/c1-26-18-11-14(12-19(27-2)20(18)28-3)21(25)24-22(31)23-15-6-8-16(9-7-15)30-13-17-5-4-10-29-17/h6-9,11-12,17H,4-5,10,13H2,1-3H3,(H2,23,24,25,31).
What are the key properties of 3,4,5-trimethoxy-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide?
3,4,5-trimethoxy-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide has a molecular weight of 446.53 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 4958021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).