3-methoxy-N-[(1R)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide

C19H20Cl3N3O3S — CID 30075808

IUPAC3-methoxy-N-[(1R)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide
SMILESCCOc1ccc(NC(=S)N[C@@H](NC(=O)c2cccc(OC)c2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C19H20Cl3N3O3S/c1-3-28-14-9-7-13(8-10-14)23-18(29)25-17(19(20,21)22)24-16(26)12-5-4-6-15(11-12)27-2/h4-11,17H,3H2,1-2H3,(H,24,26)(H2,23,25,29)/t17-/m1/s1
InChIKeyKOIUFRUPVTZANS-QGZVFWFLSA-N
MW476.81 g/mol
LogP4.51
Rot. Bonds7

About 3-methoxy-N-[(1R)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide

3-methoxy-N-[(1R)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide (PubChem CID 30075808) has the molecular formula C19H20Cl3N3O3S and a molecular weight of 476.81 g/mol. Its IUPAC name is 3-methoxy-N-[(1R)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[(1R)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide
PubChem CID30075808
Molecular FormulaC19H20Cl3N3O3S
Molecular Weight476.81 g/mol
Exact Mass475.03
IUPAC Name3-methoxy-N-[(1R)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide
SMILESCCOc1ccc(NC(=S)N[C@@H](NC(=O)c2cccc(OC)c2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C19H20Cl3N3O3S/c1-3-28-14-9-7-13(8-10-14)23-18(29)25-17(19(20,21)22)24-16(26)12-5-4-6-15(11-12)27-2/h4-11,17H,3H2,1-2H3,(H,24,26)(H2,23,25,29)/t17-/m1/s1
InChIKeyKOIUFRUPVTZANS-QGZVFWFLSA-N
XLogP4.51
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.81
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-methoxy-N-[(1R)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide
CID 4551667
3-methoxy-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 2831444
4-fluoro-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide
CID 2898177
3-chloro-N-[2,2,2-trichloro-1-[(4-hexoxyphenyl)carbamothioylamino]ethyl]benzamide
CID 5253781
4-methoxy-N-[2,2,2-trichloro-1-[(4-hexoxyphenyl)carbamothioylamino]ethyl]benzamide
CID 5253789
2-chloro-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]acetamide
CID 3626898
ethyl N-[(1S)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]carbamate
CID 2268669
2-(4-methoxyphenoxy)-N-[(1S)-2,2,2-trichloro-1-[(4-methoxyphenyl)carbamothioylamino]ethyl]acetamide
CID 51681752
1,1-dimethyl-3-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]urea
CID 2887248
4-methoxy-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 1380236
4-methoxy-N-[(1R)-2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]benzamide
CID 98116914
3-ethoxy-N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 4957755

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[(1R)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide?
The IUPAC name of 3-methoxy-N-[(1R)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide (CID 30075808) is 3-methoxy-N-[(1R)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide.
What is the SMILES notation for 3-methoxy-N-[(1R)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide?
The canonical SMILES for 3-methoxy-N-[(1R)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide is CCOc1ccc(NC(=S)N[C@@H](NC(=O)c2cccc(OC)c2)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of 3-methoxy-N-[(1R)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide?
The InChIKey is KOIUFRUPVTZANS-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H20Cl3N3O3S/c1-3-28-14-9-7-13(8-10-14)23-18(29)25-17(19(20,21)22)24-16(26)12-5-4-6-15(11-12)27-2/h4-11,17H,3H2,1-2H3,(H,24,26)(H2,23,25,29)/t17-/m1/s1.
What are the key properties of 3-methoxy-N-[(1R)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide?
3-methoxy-N-[(1R)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide has a molecular weight of 476.81 g/mol, XLogP of 4.51, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[(1R)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide is sourced from PubChem (CID 30075808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).