3-(2-ethoxyethoxy)-N-[(2-ethyl-6-methylphenyl)carbamothioyl]benzamide

C21H26N2O3S — CID 17139933

IUPAC3-(2-ethoxyethoxy)-N-[(2-ethyl-6-methylphenyl)carbamothioyl]benzamide
SMILESCCOCCOc1cccc(C(=O)NC(=S)Nc2c(C)cccc2CC)c1
InChIInChI=1S/C21H26N2O3S/c1-4-16-9-6-8-15(3)19(16)22-21(27)23-20(24)17-10-7-11-18(14-17)26-13-12-25-5-2/h6-11,14H,4-5,12-13H2,1-3H3,(H2,22,23,24,27)
InChIKeyXRSMTNMLMOBZNZ-UHFFFAOYSA-N
MW386.52 g/mol
LogP4.10
Rot. Bonds8

About 3-(2-ethoxyethoxy)-N-[(2-ethyl-6-methylphenyl)carbamothioyl]benzamide

3-(2-ethoxyethoxy)-N-[(2-ethyl-6-methylphenyl)carbamothioyl]benzamide (PubChem CID 17139933) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is 3-(2-ethoxyethoxy)-N-[(2-ethyl-6-methylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-(2-ethoxyethoxy)-N-[(2-ethyl-6-methylphenyl)carbamothioyl]benzamide
PubChem CID17139933
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name3-(2-ethoxyethoxy)-N-[(2-ethyl-6-methylphenyl)carbamothioyl]benzamide
SMILESCCOCCOc1cccc(C(=O)NC(=S)Nc2c(C)cccc2CC)c1
InChIInChI=1S/C21H26N2O3S/c1-4-16-9-6-8-15(3)19(16)22-21(27)23-20(24)17-10-7-11-18(14-17)26-13-12-25-5-2/h6-11,14H,4-5,12-13H2,1-3H3,(H2,22,23,24,27)
InChIKeyXRSMTNMLMOBZNZ-UHFFFAOYSA-N
XLogP4.10
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 17139839
3-(2-ethoxyethoxy)-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170062
3-(2-ethoxyethoxy)-N-[(4-methoxyphenyl)carbamothioyl]benzamide
CID 17139837
3-(2-ethoxyethoxy)-N-[(2-hydroxyphenyl)carbamothioyl]benzamide
CID 17139857
3-(2-ethoxyethoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]benzamide
CID 17140024
N-[(3,5-dichlorophenyl)carbamothioyl]-3-(2-ethoxyethoxy)benzamide
CID 17139843
3-(2-ethoxyethoxy)-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide
CID 17139885
3-(2-ethoxyethoxy)-N-[(2-ethoxyphenyl)carbamothioyl]benzamide
CID 17139907
3-(2-ethoxyethoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154941
N-[[3-(2-ethoxyethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142797
3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 17219346
3-butoxy-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 4957024

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyethoxy)-N-[(2-ethyl-6-methylphenyl)carbamothioyl]benzamide?
The IUPAC name of 3-(2-ethoxyethoxy)-N-[(2-ethyl-6-methylphenyl)carbamothioyl]benzamide (CID 17139933) is 3-(2-ethoxyethoxy)-N-[(2-ethyl-6-methylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3-(2-ethoxyethoxy)-N-[(2-ethyl-6-methylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 3-(2-ethoxyethoxy)-N-[(2-ethyl-6-methylphenyl)carbamothioyl]benzamide is CCOCCOc1cccc(C(=O)NC(=S)Nc2c(C)cccc2CC)c1.
What is the InChIKey of 3-(2-ethoxyethoxy)-N-[(2-ethyl-6-methylphenyl)carbamothioyl]benzamide?
The InChIKey is XRSMTNMLMOBZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-4-16-9-6-8-15(3)19(16)22-21(27)23-20(24)17-10-7-11-18(14-17)26-13-12-25-5-2/h6-11,14H,4-5,12-13H2,1-3H3,(H2,22,23,24,27).
What are the key properties of 3-(2-ethoxyethoxy)-N-[(2-ethyl-6-methylphenyl)carbamothioyl]benzamide?
3-(2-ethoxyethoxy)-N-[(2-ethyl-6-methylphenyl)carbamothioyl]benzamide has a molecular weight of 386.52 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyethoxy)-N-[(2-ethyl-6-methylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 17139933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).