3-(2-ethoxyethoxy)-N-[(2-propan-2-yloxyphenyl)carbamothioyl]benzamide

C21H26N2O4S — CID 17151137

IUPAC3-(2-ethoxyethoxy)-N-[(2-propan-2-yloxyphenyl)carbamothioyl]benzamide
SMILESCCOCCOc1cccc(C(=O)NC(=S)Nc2ccccc2OC(C)C)c1
InChIInChI=1S/C21H26N2O4S/c1-4-25-12-13-26-17-9-7-8-16(14-17)20(24)23-21(28)22-18-10-5-6-11-19(18)27-15(2)3/h5-11,14-15H,4,12-13H2,1-3H3,(H2,22,23,24,28)
InChIKeySFKPBNAOCBWDAL-UHFFFAOYSA-N
MW402.52 g/mol
LogP4.02
Rot. Bonds9

About 3-(2-ethoxyethoxy)-N-[(2-propan-2-yloxyphenyl)carbamothioyl]benzamide

3-(2-ethoxyethoxy)-N-[(2-propan-2-yloxyphenyl)carbamothioyl]benzamide (PubChem CID 17151137) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is 3-(2-ethoxyethoxy)-N-[(2-propan-2-yloxyphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-(2-ethoxyethoxy)-N-[(2-propan-2-yloxyphenyl)carbamothioyl]benzamide
PubChem CID17151137
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name3-(2-ethoxyethoxy)-N-[(2-propan-2-yloxyphenyl)carbamothioyl]benzamide
SMILESCCOCCOc1cccc(C(=O)NC(=S)Nc2ccccc2OC(C)C)c1
InChIInChI=1S/C21H26N2O4S/c1-4-25-12-13-26-17-9-7-8-16(14-17)20(24)23-21(28)22-18-10-5-6-11-19(18)27-15(2)3/h5-11,14-15H,4,12-13H2,1-3H3,(H2,22,23,24,28)
InChIKeySFKPBNAOCBWDAL-UHFFFAOYSA-N
XLogP4.02
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-ethoxyethoxy)-N-[(2-ethoxyphenyl)carbamothioyl]benzamide
CID 17139907
N-[[3-(2-ethoxyethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142797
3-(2-ethoxyethoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154941
3-(2-ethoxyethoxy)-N-[(2-hydroxyphenyl)carbamothioyl]benzamide
CID 17139857
3-(2-ethoxyethoxy)-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170062
N-[(2-methoxyphenyl)carbamothioyl]-3-propoxybenzamide
CID 2901874
3-(2-ethoxyethoxy)-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide
CID 17139885
methyl 3-[(2-propan-2-yloxyphenyl)carbamothioylcarbamoyl]benzoate
CID 17175730
3-(2-ethoxyethoxy)-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 17139839
2-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(3-methoxypropyl)benzamide
CID 17148501
3-(2-ethoxyethoxy)-N-[(4-methoxyphenyl)carbamothioyl]benzamide
CID 17139837
2-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-ethyl-N-phenylbenzamide
CID 17186895

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyethoxy)-N-[(2-propan-2-yloxyphenyl)carbamothioyl]benzamide?
The IUPAC name of 3-(2-ethoxyethoxy)-N-[(2-propan-2-yloxyphenyl)carbamothioyl]benzamide (CID 17151137) is 3-(2-ethoxyethoxy)-N-[(2-propan-2-yloxyphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3-(2-ethoxyethoxy)-N-[(2-propan-2-yloxyphenyl)carbamothioyl]benzamide?
The canonical SMILES for 3-(2-ethoxyethoxy)-N-[(2-propan-2-yloxyphenyl)carbamothioyl]benzamide is CCOCCOc1cccc(C(=O)NC(=S)Nc2ccccc2OC(C)C)c1.
What is the InChIKey of 3-(2-ethoxyethoxy)-N-[(2-propan-2-yloxyphenyl)carbamothioyl]benzamide?
The InChIKey is SFKPBNAOCBWDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-4-25-12-13-26-17-9-7-8-16(14-17)20(24)23-21(28)22-18-10-5-6-11-19(18)27-15(2)3/h5-11,14-15H,4,12-13H2,1-3H3,(H2,22,23,24,28).
What are the key properties of 3-(2-ethoxyethoxy)-N-[(2-propan-2-yloxyphenyl)carbamothioyl]benzamide?
3-(2-ethoxyethoxy)-N-[(2-propan-2-yloxyphenyl)carbamothioyl]benzamide has a molecular weight of 402.52 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyethoxy)-N-[(2-propan-2-yloxyphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 17151137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).