4-iodo-N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]benzamide

C18H17Cl3IN3OS — CID 18839283

IUPAC4-iodo-N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]benzamide
SMILESCCc1ccccc1NC(=S)NC(NC(=O)c1ccc(I)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C18H17Cl3IN3OS/c1-2-11-5-3-4-6-14(11)23-17(27)25-16(18(19,20)21)24-15(26)12-7-9-13(22)10-8-12/h3-10,16H,2H2,1H3,(H,24,26)(H2,23,25,27)
InChIKeyCMZXROLELLRUOK-UHFFFAOYSA-N
MW556.68 g/mol
LogP5.27
Rot. Bonds5

About 4-iodo-N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]benzamide

4-iodo-N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]benzamide (PubChem CID 18839283) has the molecular formula C18H17Cl3IN3OS and a molecular weight of 556.68 g/mol. Its IUPAC name is 4-iodo-N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]benzamide.

Molecular Properties

Compound Name4-iodo-N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]benzamide
PubChem CID18839283
Molecular FormulaC18H17Cl3IN3OS
Molecular Weight556.68 g/mol
Exact Mass554.92
IUPAC Name4-iodo-N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]benzamide
SMILESCCc1ccccc1NC(=S)NC(NC(=O)c1ccc(I)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C18H17Cl3IN3OS/c1-2-11-5-3-4-6-14(11)23-17(27)25-16(18(19,20)21)24-15(26)12-7-9-13(22)10-8-12/h3-10,16H,2H2,1H3,(H,24,26)(H2,23,25,27)
InChIKeyCMZXROLELLRUOK-UHFFFAOYSA-N
XLogP5.27
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.68
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]benzamide
CID 18839287
N-[(1S)-1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-4-iodobenzamide
CID 98129831
N-[(1R)-1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-4-iodobenzamide
CID 98129832
2-chloro-N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]acetamide
CID 18839296
ethyl N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]carbamate
CID 18839259
N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]pentanamide
CID 18839265
4-methyl-N-[(1R)-2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]benzamide
CID 2305775
N-[(1S)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-4-iodobenzamide
CID 98115555
ethyl 2-[[1-[(4-tert-butylbenzoyl)amino]-2,2,2-trichloroethyl]carbamothioylamino]benzoate
CID 18839539
4-fluoro-N-[(1S)-2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide
CID 1336851
2-iodo-N-[2,2,2-trichloro-1-[(2,6-diethylphenyl)carbamothioylamino]ethyl]benzamide
CID 18839236
4-bromo-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide
CID 3815950

Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]benzamide?
The IUPAC name of 4-iodo-N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]benzamide (CID 18839283) is 4-iodo-N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]benzamide.
What is the SMILES notation for 4-iodo-N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]benzamide?
The canonical SMILES for 4-iodo-N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]benzamide is CCc1ccccc1NC(=S)NC(NC(=O)c1ccc(I)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of 4-iodo-N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]benzamide?
The InChIKey is CMZXROLELLRUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl3IN3OS/c1-2-11-5-3-4-6-14(11)23-17(27)25-16(18(19,20)21)24-15(26)12-7-9-13(22)10-8-12/h3-10,16H,2H2,1H3,(H,24,26)(H2,23,25,27).
What are the key properties of 4-iodo-N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]benzamide?
4-iodo-N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]benzamide has a molecular weight of 556.68 g/mol, XLogP of 5.27, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]benzamide is sourced from PubChem (CID 18839283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).