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

C17H15Cl3IN3OS — CID 4604378

IUPAC3-iodo-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide
SMILESCc1ccc(NC(=S)NC(NC(=O)c2cccc(I)c2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C17H15Cl3IN3OS/c1-10-5-7-13(8-6-10)22-16(26)24-15(17(18,19)20)23-14(25)11-3-2-4-12(21)9-11/h2-9,15H,1H3,(H,23,25)(H2,22,24,26)
InChIKeyNMUQWBHQILBVAB-UHFFFAOYSA-N
MW542.66 g/mol
LogP5.01
Rot. Bonds4

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

3-iodo-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide (PubChem CID 4604378) has the molecular formula C17H15Cl3IN3OS and a molecular weight of 542.66 g/mol. Its IUPAC name is 3-iodo-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide.

Molecular Properties

Compound Name3-iodo-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide
PubChem CID4604378
Molecular FormulaC17H15Cl3IN3OS
Molecular Weight542.66 g/mol
Exact Mass540.90
IUPAC Name3-iodo-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide
SMILESCc1ccc(NC(=S)NC(NC(=O)c2cccc(I)c2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C17H15Cl3IN3OS/c1-10-5-7-13(8-6-10)22-16(26)24-15(17(18,19)20)23-14(25)11-3-2-4-12(21)9-11/h2-9,15H,1H3,(H,23,25)(H2,22,24,26)
InChIKeyNMUQWBHQILBVAB-UHFFFAOYSA-N
XLogP5.01
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.66
LogP ≤ 55.01
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

3-iodo-N-[(1R)-2,2,2-trichloro-1-[(4-tritylphenyl)carbamothioylamino]ethyl]benzamide
CID 99692082
4-methyl-N-[(1R)-2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]benzamide
CID 2305775
3-iodo-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide
CID 3302009
3-methoxy-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 2831444
4-methyl-N-[2,2,2-trichloro-1-[(4-phenylphenyl)carbamothioylamino]ethyl]benzamide
CID 2906186
3-iodo-N-[(1R)-2,2,2-trichloro-1-[(2,4,6-trichlorophenyl)carbamothioylamino]ethyl]benzamide
CID 99650121
N-[1-[[4-(2-aminoacetyl)phenyl]carbamothioylamino]-2,2,2-trichloroethyl]-3-methylbenzamide
CID 170860788
3-methyl-N-[(1S)-2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]benzamide
CID 2252592
N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide
CID 3841401
2-chloro-N-[(1S)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 1070686
2-chloro-N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 1070687
2-chloro-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 2830375

Frequently Asked Questions

What is the IUPAC name of 3-iodo-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide?
The IUPAC name of 3-iodo-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide (CID 4604378) is 3-iodo-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide.
What is the SMILES notation for 3-iodo-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide?
The canonical SMILES for 3-iodo-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide is Cc1ccc(NC(=S)NC(NC(=O)c2cccc(I)c2)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of 3-iodo-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide?
The InChIKey is NMUQWBHQILBVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl3IN3OS/c1-10-5-7-13(8-6-10)22-16(26)24-15(17(18,19)20)23-14(25)11-3-2-4-12(21)9-11/h2-9,15H,1H3,(H,23,25)(H2,22,24,26).
What are the key properties of 3-iodo-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide?
3-iodo-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide has a molecular weight of 542.66 g/mol, XLogP of 5.01, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide is sourced from PubChem (CID 4604378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).