4-iodo-N-(2,2,2-trichloro-1-isothiocyanatoethyl)benzamide

C10H6Cl3IN2OS — CID 18770714

IUPAC4-iodo-N-(2,2,2-trichloro-1-isothiocyanatoethyl)benzamide
SMILESO=C(NC(N=C=S)C(Cl)(Cl)Cl)c1ccc(I)cc1
InChIInChI=1S/C10H6Cl3IN2OS/c11-10(12,13)9(15-5-18)16-8(17)6-1-3-7(14)4-2-6/h1-4,9H,(H,16,17)
InChIKeyBIQDVRBSNGRDAR-UHFFFAOYSA-N
MW435.50 g/mol
LogP3.82
Rot. Bonds3

About 4-iodo-N-(2,2,2-trichloro-1-isothiocyanatoethyl)benzamide

4-iodo-N-(2,2,2-trichloro-1-isothiocyanatoethyl)benzamide (PubChem CID 18770714) has the molecular formula C10H6Cl3IN2OS and a molecular weight of 435.50 g/mol. Its IUPAC name is 4-iodo-N-(2,2,2-trichloro-1-isothiocyanatoethyl)benzamide.

Molecular Properties

Compound Name4-iodo-N-(2,2,2-trichloro-1-isothiocyanatoethyl)benzamide
PubChem CID18770714
Molecular FormulaC10H6Cl3IN2OS
Molecular Weight435.50 g/mol
Exact Mass433.83
IUPAC Name4-iodo-N-(2,2,2-trichloro-1-isothiocyanatoethyl)benzamide
SMILESO=C(NC(N=C=S)C(Cl)(Cl)Cl)c1ccc(I)cc1
InChIInChI=1S/C10H6Cl3IN2OS/c11-10(12,13)9(15-5-18)16-8(17)6-1-3-7(14)4-2-6/h1-4,9H,(H,16,17)
InChIKeyBIQDVRBSNGRDAR-UHFFFAOYSA-N
XLogP3.82
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(2,2-dichloro-1-isothiocyanatoethyl)benzamide
CID 14667703
4-methyl-N-[(1R)-2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]benzamide
CID 2305775
4-methyl-N-[2,2,2-trichloro-1-(pyridin-3-yliminomethylideneamino)ethyl]benzamide
CID 11292036
N-[(1S)-1-[(1-amino-2-methylpropylidene)amino]-2,2,2-trichloroethyl]-4-methylbenzamide
CID 11909249
N-[1-[(1-amino-2-methylpropylidene)amino]-2,2,2-trichloroethyl]-4-methylbenzamide
CID 4173727
4-iodo-N-[2,2,2-trichloro-1-(4-chlorophenoxy)ethyl]benzamide
CID 5238898
4-iodo-N-[1-(methylamino)-1-oxopropan-2-yl]benzamide
CID 47315821
N-[(1S)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-4-iodobenzamide
CID 98115555
N-[(1R)-1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-4-iodobenzamide
CID 98129832
N-[(1S)-1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-4-iodobenzamide
CID 98129831
N-[1-(1-aminoethylideneamino)-2,2,2-trichloroethyl]benzamide
CID 171150945
4-iodo-N-[4-[(4-iodobenzoyl)amino]phenyl]benzamide
CID 4105689

Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-(2,2,2-trichloro-1-isothiocyanatoethyl)benzamide?
The IUPAC name of 4-iodo-N-(2,2,2-trichloro-1-isothiocyanatoethyl)benzamide (CID 18770714) is 4-iodo-N-(2,2,2-trichloro-1-isothiocyanatoethyl)benzamide.
What is the SMILES notation for 4-iodo-N-(2,2,2-trichloro-1-isothiocyanatoethyl)benzamide?
The canonical SMILES for 4-iodo-N-(2,2,2-trichloro-1-isothiocyanatoethyl)benzamide is O=C(NC(N=C=S)C(Cl)(Cl)Cl)c1ccc(I)cc1.
What is the InChIKey of 4-iodo-N-(2,2,2-trichloro-1-isothiocyanatoethyl)benzamide?
The InChIKey is BIQDVRBSNGRDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl3IN2OS/c11-10(12,13)9(15-5-18)16-8(17)6-1-3-7(14)4-2-6/h1-4,9H,(H,16,17).
What are the key properties of 4-iodo-N-(2,2,2-trichloro-1-isothiocyanatoethyl)benzamide?
4-iodo-N-(2,2,2-trichloro-1-isothiocyanatoethyl)benzamide has a molecular weight of 435.50 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-N-(2,2,2-trichloro-1-isothiocyanatoethyl)benzamide is sourced from PubChem (CID 18770714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).