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

C18H18Cl3N3O2S — CID 1380236

IUPAC4-methoxy-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide
SMILESCOc1ccc(C(=O)N[C@H](NC(=S)Nc2cccc(C)c2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C18H18Cl3N3O2S/c1-11-4-3-5-13(10-11)22-17(27)24-16(18(19,20)21)23-15(25)12-6-8-14(26-2)9-7-12/h3-10,16H,1-2H3,(H,23,25)(H2,22,24,27)/t16-/m1/s1
InChIKeyHPLIYIPJDDYCTN-MRXNPFEDSA-N
MW446.79 g/mol
LogP4.42
Rot. Bonds5

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

4-methoxy-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide (PubChem CID 1380236) has the molecular formula C18H18Cl3N3O2S and a molecular weight of 446.79 g/mol. Its IUPAC name is 4-methoxy-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide
PubChem CID1380236
Molecular FormulaC18H18Cl3N3O2S
Molecular Weight446.79 g/mol
Exact Mass445.02
IUPAC Name4-methoxy-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide
SMILESCOc1ccc(C(=O)N[C@H](NC(=S)Nc2cccc(C)c2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C18H18Cl3N3O2S/c1-11-4-3-5-13(10-11)22-17(27)24-16(18(19,20)21)23-15(25)12-6-8-14(26-2)9-7-12/h3-10,16H,1-2H3,(H,23,25)(H2,22,24,27)/t16-/m1/s1
InChIKeyHPLIYIPJDDYCTN-MRXNPFEDSA-N
XLogP4.42
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.79
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

4-bromo-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 2302498
methyl N-[(1S)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]carbamate
CID 2301603
3-methoxy-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 2831444
4-methoxy-N-[(1R)-2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]benzamide
CID 98116914
4-methoxy-N-[(1R)-2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]benzamide
CID 1380239
2-fluoro-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 1371818
N-[(1S)-1-[(3-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]benzamide
CID 1101114
4-methoxy-N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]benzamide
CID 18839287
3-methoxy-N-[(1R)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide
CID 30075808
N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide
CID 3841401
N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]butanamide
CID 2133217
4-methoxy-N-[2,2,2-trichloro-1-[(4-hexoxyphenyl)carbamothioylamino]ethyl]benzamide
CID 5253789

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide?
The IUPAC name of 4-methoxy-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide (CID 1380236) is 4-methoxy-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide.
What is the SMILES notation for 4-methoxy-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide?
The canonical SMILES for 4-methoxy-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide is COc1ccc(C(=O)N[C@H](NC(=S)Nc2cccc(C)c2)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of 4-methoxy-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide?
The InChIKey is HPLIYIPJDDYCTN-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H18Cl3N3O2S/c1-11-4-3-5-13(10-11)22-17(27)24-16(18(19,20)21)23-15(25)12-6-8-14(26-2)9-7-12/h3-10,16H,1-2H3,(H,23,25)(H2,22,24,27)/t16-/m1/s1.
What are the key properties of 4-methoxy-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide?
4-methoxy-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide has a molecular weight of 446.79 g/mol, XLogP of 4.42, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide is sourced from PubChem (CID 1380236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).