2-iodo-N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide

C16H13Cl3IN3OS — CID 3765479

IUPAC2-iodo-N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide
SMILESO=C(NC(NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl)c1ccccc1I
InChIInChI=1S/C16H13Cl3IN3OS/c17-16(18,19)14(22-13(24)11-8-4-5-9-12(11)20)23-15(25)21-10-6-2-1-3-7-10/h1-9,14H,(H,22,24)(H2,21,23,25)
InChIKeyKBADFJHCXZPXKW-UHFFFAOYSA-N
MW528.63 g/mol
LogP4.70
Rot. Bonds4

About 2-iodo-N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide

2-iodo-N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide (PubChem CID 3765479) has the molecular formula C16H13Cl3IN3OS and a molecular weight of 528.63 g/mol. Its IUPAC name is 2-iodo-N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide.

Molecular Properties

Compound Name2-iodo-N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide
PubChem CID3765479
Molecular FormulaC16H13Cl3IN3OS
Molecular Weight528.63 g/mol
Exact Mass526.89
IUPAC Name2-iodo-N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide
SMILESO=C(NC(NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl)c1ccccc1I
InChIInChI=1S/C16H13Cl3IN3OS/c17-16(18,19)14(22-13(24)11-8-4-5-9-12(11)20)23-15(25)21-10-6-2-1-3-7-10/h1-9,14H,(H,22,24)(H2,21,23,25)
InChIKeyKBADFJHCXZPXKW-UHFFFAOYSA-N
XLogP4.70
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.63
LogP ≤ 54.70
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

N-[(1R)-1-[(3-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-iodobenzamide
CID 98150971
N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide
CID 3841401
2-iodo-N-[2,2,2-trichloro-1-[(2,6-diethylphenyl)carbamothioylamino]ethyl]benzamide
CID 18839236
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
N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-chlorobenzamide
CID 2887228
2-methoxy-N-[2,2,2-trichloro-1-[(2-iodophenyl)carbamothioylamino]ethyl]benzamide
CID 3745827
2-chloro-N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]benzamide
CID 4640235
2-methoxy-N-[2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]benzamide
CID 3735632
2-iodo-N-[2,2,2-trichloro-1-(morpholine-4-carbothioylamino)ethyl]benzamide
CID 3772162
N-[(1R)-1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-methylbenzamide
CID 1336841

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide?
The IUPAC name of 2-iodo-N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide (CID 3765479) is 2-iodo-N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide.
What is the SMILES notation for 2-iodo-N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide?
The canonical SMILES for 2-iodo-N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide is O=C(NC(NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl)c1ccccc1I.
What is the InChIKey of 2-iodo-N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide?
The InChIKey is KBADFJHCXZPXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl3IN3OS/c17-16(18,19)14(22-13(24)11-8-4-5-9-12(11)20)23-15(25)21-10-6-2-1-3-7-10/h1-9,14H,(H,22,24)(H2,21,23,25).
What are the key properties of 2-iodo-N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide?
2-iodo-N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide has a molecular weight of 528.63 g/mol, XLogP of 4.70, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide is sourced from PubChem (CID 3765479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).