N-[[3,4-dichloro-5-(2-morpholin-4-ylethoxy)phenyl]carbamothioyl]benzamide

C20H21Cl2N3O3S — CID 118961535

IUPACN-[[3,4-dichloro-5-(2-morpholin-4-ylethoxy)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cc(Cl)c(Cl)c(OCCN2CCOCC2)c1)c1ccccc1
InChIInChI=1S/C20H21Cl2N3O3S/c21-16-12-15(23-20(29)24-19(26)14-4-2-1-3-5-14)13-17(18(16)22)28-11-8-25-6-9-27-10-7-25/h1-5,12-13H,6-11H2,(H2,23,24,26,29)
InChIKeyZMIBEDQMPOFNNQ-UHFFFAOYSA-N
MW454.38 g/mol
LogP3.83
Rot. Bonds6

About N-[[3,4-dichloro-5-(2-morpholin-4-ylethoxy)phenyl]carbamothioyl]benzamide

N-[[3,4-dichloro-5-(2-morpholin-4-ylethoxy)phenyl]carbamothioyl]benzamide (PubChem CID 118961535) has the molecular formula C20H21Cl2N3O3S and a molecular weight of 454.38 g/mol. Its IUPAC name is N-[[3,4-dichloro-5-(2-morpholin-4-ylethoxy)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[[3,4-dichloro-5-(2-morpholin-4-ylethoxy)phenyl]carbamothioyl]benzamide
PubChem CID118961535
Molecular FormulaC20H21Cl2N3O3S
Molecular Weight454.38 g/mol
Exact Mass453.07
IUPAC NameN-[[3,4-dichloro-5-(2-morpholin-4-ylethoxy)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cc(Cl)c(Cl)c(OCCN2CCOCC2)c1)c1ccccc1
InChIInChI=1S/C20H21Cl2N3O3S/c21-16-12-15(23-20(29)24-19(26)14-4-2-1-3-5-14)13-17(18(16)22)28-11-8-25-6-9-27-10-7-25/h1-5,12-13H,6-11H2,(H2,23,24,26,29)
InChIKeyZMIBEDQMPOFNNQ-UHFFFAOYSA-N
XLogP3.83
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.38
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(2-morpholin-4-ylethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]pyridine-3-carboxamide
CID 59700783
6-(2-morpholin-4-ylethoxy)-N-[(4-pentoxyphenyl)carbamothioyl]pyridine-3-carboxamide
CID 59700734
N-(2-morpholin-4-ylethoxy)benzamide
CID 110642751
4-(benzoylcarbamothioylamino)-3,5-dichlorobenzoic acid
CID 50850018
4-[2-(2,3-dichlorophenoxy)ethyl]morpholine
CID 869488
1-[4-methyl-3-(2-morpholin-4-ylethoxy)phenyl]-3-phenylurea
CID 90894366
2-(2-morpholin-4-ylethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]pyridine-3-carboxamide
CID 87448150
cesium;2,6-dichloro-3-(2-morpholin-4-ylethoxy)benzoic acid;hydride
CID 173253218
methyl 2,6-dichloro-3-(2-morpholin-4-ylethoxy)benzoate;hydrochloride
CID 70084406
N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17205909
N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953049
4-ethoxy-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]benzamide
CID 979170

Frequently Asked Questions

What is the IUPAC name of N-[[3,4-dichloro-5-(2-morpholin-4-ylethoxy)phenyl]carbamothioyl]benzamide?
The IUPAC name of N-[[3,4-dichloro-5-(2-morpholin-4-ylethoxy)phenyl]carbamothioyl]benzamide (CID 118961535) is N-[[3,4-dichloro-5-(2-morpholin-4-ylethoxy)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for N-[[3,4-dichloro-5-(2-morpholin-4-ylethoxy)phenyl]carbamothioyl]benzamide?
The canonical SMILES for N-[[3,4-dichloro-5-(2-morpholin-4-ylethoxy)phenyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1cc(Cl)c(Cl)c(OCCN2CCOCC2)c1)c1ccccc1.
What is the InChIKey of N-[[3,4-dichloro-5-(2-morpholin-4-ylethoxy)phenyl]carbamothioyl]benzamide?
The InChIKey is ZMIBEDQMPOFNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O3S/c21-16-12-15(23-20(29)24-19(26)14-4-2-1-3-5-14)13-17(18(16)22)28-11-8-25-6-9-27-10-7-25/h1-5,12-13H,6-11H2,(H2,23,24,26,29).
What are the key properties of N-[[3,4-dichloro-5-(2-morpholin-4-ylethoxy)phenyl]carbamothioyl]benzamide?
N-[[3,4-dichloro-5-(2-morpholin-4-ylethoxy)phenyl]carbamothioyl]benzamide has a molecular weight of 454.38 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,4-dichloro-5-(2-morpholin-4-ylethoxy)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 118961535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).