3-(2-ethoxyethoxy)-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide

C18H17Cl3N2O3S — CID 17139885

IUPAC3-(2-ethoxyethoxy)-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide
SMILESCCOCCOc1cccc(C(=O)NC(=S)Nc2cc(Cl)c(Cl)cc2Cl)c1
InChIInChI=1S/C18H17Cl3N2O3S/c1-2-25-6-7-26-12-5-3-4-11(8-12)17(24)23-18(27)22-16-10-14(20)13(19)9-15(16)21/h3-5,8-10H,2,6-7H2,1H3,(H2,22,23,24,27)
InChIKeyIWRUDJHOLNBEPC-UHFFFAOYSA-N
MW447.77 g/mol
LogP5.19
Rot. Bonds7

About 3-(2-ethoxyethoxy)-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide

3-(2-ethoxyethoxy)-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide (PubChem CID 17139885) has the molecular formula C18H17Cl3N2O3S and a molecular weight of 447.77 g/mol. Its IUPAC name is 3-(2-ethoxyethoxy)-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-(2-ethoxyethoxy)-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide
PubChem CID17139885
Molecular FormulaC18H17Cl3N2O3S
Molecular Weight447.77 g/mol
Exact Mass446.00
IUPAC Name3-(2-ethoxyethoxy)-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide
SMILESCCOCCOc1cccc(C(=O)NC(=S)Nc2cc(Cl)c(Cl)cc2Cl)c1
InChIInChI=1S/C18H17Cl3N2O3S/c1-2-25-6-7-26-12-5-3-4-11(8-12)17(24)23-18(27)22-16-10-14(20)13(19)9-15(16)21/h3-5,8-10H,2,6-7H2,1H3,(H2,22,23,24,27)
InChIKeyIWRUDJHOLNBEPC-UHFFFAOYSA-N
XLogP5.19
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.77
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-ethoxy-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide
CID 4957662
3-(2-ethoxyethoxy)-N-[(2-hydroxyphenyl)carbamothioyl]benzamide
CID 17139857
N-[(3,5-dichlorophenyl)carbamothioyl]-3-(2-ethoxyethoxy)benzamide
CID 17139843
3-(2-ethoxyethoxy)-N-[(2-ethoxyphenyl)carbamothioyl]benzamide
CID 17139907
3-(2-ethoxyethoxy)-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170062
3-(2-ethoxyethoxy)-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 17139839
3-(2-ethoxyethoxy)-N-[(4-methoxyphenyl)carbamothioyl]benzamide
CID 17139837
3-(2-ethoxyethoxy)-N-[(2-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17151137
N-[(2,3-dichlorophenyl)carbamothioyl]-3-ethoxybenzamide
CID 1227601
3-ethoxy-N-(2,4,5-trichlorophenyl)benzamide
CID 790473
3-(2-ethoxyethoxy)-N-[(2-ethyl-6-methylphenyl)carbamothioyl]benzamide
CID 17139933
N-[[3-(2-ethoxyethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142797

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyethoxy)-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide?
The IUPAC name of 3-(2-ethoxyethoxy)-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide (CID 17139885) is 3-(2-ethoxyethoxy)-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3-(2-ethoxyethoxy)-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide?
The canonical SMILES for 3-(2-ethoxyethoxy)-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide is CCOCCOc1cccc(C(=O)NC(=S)Nc2cc(Cl)c(Cl)cc2Cl)c1.
What is the InChIKey of 3-(2-ethoxyethoxy)-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide?
The InChIKey is IWRUDJHOLNBEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl3N2O3S/c1-2-25-6-7-26-12-5-3-4-11(8-12)17(24)23-18(27)22-16-10-14(20)13(19)9-15(16)21/h3-5,8-10H,2,6-7H2,1H3,(H2,22,23,24,27).
What are the key properties of 3-(2-ethoxyethoxy)-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide?
3-(2-ethoxyethoxy)-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide has a molecular weight of 447.77 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyethoxy)-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide is sourced from PubChem (CID 17139885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).