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

C18H18Cl2N2O3S — CID 17139843

IUPACN-[(3,5-dichlorophenyl)carbamothioyl]-3-(2-ethoxyethoxy)benzamide
SMILESCCOCCOc1cccc(C(=O)NC(=S)Nc2cc(Cl)cc(Cl)c2)c1
InChIInChI=1S/C18H18Cl2N2O3S/c1-2-24-6-7-25-16-5-3-4-12(8-16)17(23)22-18(26)21-15-10-13(19)9-14(20)11-15/h3-5,8-11H,2,6-7H2,1H3,(H2,21,22,23,26)
InChIKeyFMEDIOSZDBDNGV-UHFFFAOYSA-N
MW413.33 g/mol
LogP4.54
Rot. Bonds7

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

N-[(3,5-dichlorophenyl)carbamothioyl]-3-(2-ethoxyethoxy)benzamide (PubChem CID 17139843) has the molecular formula C18H18Cl2N2O3S and a molecular weight of 413.33 g/mol. Its IUPAC name is N-[(3,5-dichlorophenyl)carbamothioyl]-3-(2-ethoxyethoxy)benzamide.

Molecular Properties

Compound NameN-[(3,5-dichlorophenyl)carbamothioyl]-3-(2-ethoxyethoxy)benzamide
PubChem CID17139843
Molecular FormulaC18H18Cl2N2O3S
Molecular Weight413.33 g/mol
Exact Mass412.04
IUPAC NameN-[(3,5-dichlorophenyl)carbamothioyl]-3-(2-ethoxyethoxy)benzamide
SMILESCCOCCOc1cccc(C(=O)NC(=S)Nc2cc(Cl)cc(Cl)c2)c1
InChIInChI=1S/C18H18Cl2N2O3S/c1-2-24-6-7-25-16-5-3-4-12(8-16)17(23)22-18(26)21-15-10-13(19)9-14(20)11-15/h3-5,8-11H,2,6-7H2,1H3,(H2,21,22,23,26)
InChIKeyFMEDIOSZDBDNGV-UHFFFAOYSA-N
XLogP4.54
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.33
LogP ≤ 54.54
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-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170062
3-(2-ethoxyethoxy)-N-[(4-methoxyphenyl)carbamothioyl]benzamide
CID 17139837
3-(2-ethoxyethoxy)-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide
CID 17139885
N-[[3-(2-ethoxyethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142797
3-(2-ethoxyethoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154941
N-[(3,5-dichlorophenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17140531
3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 17219346
3-(2-ethoxyethoxy)-N-[(2-hydroxyphenyl)carbamothioyl]benzamide
CID 17139857
N-butyl-3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17197307
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3-(2-ethoxyethoxy)benzamide
CID 17232554
3-(2-ethoxyethoxy)-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 17139839
3-(2-ethoxyethoxy)-N-[(2-ethoxyphenyl)carbamothioyl]benzamide
CID 17139907

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dichlorophenyl)carbamothioyl]-3-(2-ethoxyethoxy)benzamide?
The IUPAC name of N-[(3,5-dichlorophenyl)carbamothioyl]-3-(2-ethoxyethoxy)benzamide (CID 17139843) is N-[(3,5-dichlorophenyl)carbamothioyl]-3-(2-ethoxyethoxy)benzamide.
What is the SMILES notation for N-[(3,5-dichlorophenyl)carbamothioyl]-3-(2-ethoxyethoxy)benzamide?
The canonical SMILES for N-[(3,5-dichlorophenyl)carbamothioyl]-3-(2-ethoxyethoxy)benzamide is CCOCCOc1cccc(C(=O)NC(=S)Nc2cc(Cl)cc(Cl)c2)c1.
What is the InChIKey of N-[(3,5-dichlorophenyl)carbamothioyl]-3-(2-ethoxyethoxy)benzamide?
The InChIKey is FMEDIOSZDBDNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2O3S/c1-2-24-6-7-25-16-5-3-4-12(8-16)17(23)22-18(26)21-15-10-13(19)9-14(20)11-15/h3-5,8-11H,2,6-7H2,1H3,(H2,21,22,23,26).
What are the key properties of N-[(3,5-dichlorophenyl)carbamothioyl]-3-(2-ethoxyethoxy)benzamide?
N-[(3,5-dichlorophenyl)carbamothioyl]-3-(2-ethoxyethoxy)benzamide has a molecular weight of 413.33 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dichlorophenyl)carbamothioyl]-3-(2-ethoxyethoxy)benzamide is sourced from PubChem (CID 17139843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).