N-(2,2-dichloro-1-isothiocyanatoethyl)benzamide

C10H8Cl2N2OS — CID 14667703

IUPACN-(2,2-dichloro-1-isothiocyanatoethyl)benzamide
SMILESO=C(NC(N=C=S)C(Cl)Cl)c1ccccc1
InChIInChI=1S/C10H8Cl2N2OS/c11-8(12)9(13-6-16)14-10(15)7-4-2-1-3-5-7/h1-5,8-9H,(H,14,15)
InChIKeyKFKJAUXBFQCWTG-UHFFFAOYSA-N
MW275.16 g/mol
LogP2.65
Rot. Bonds4

About N-(2,2-dichloro-1-isothiocyanatoethyl)benzamide

N-(2,2-dichloro-1-isothiocyanatoethyl)benzamide (PubChem CID 14667703) has the molecular formula C10H8Cl2N2OS and a molecular weight of 275.16 g/mol. Its IUPAC name is N-(2,2-dichloro-1-isothiocyanatoethyl)benzamide.

Molecular Properties

Compound NameN-(2,2-dichloro-1-isothiocyanatoethyl)benzamide
PubChem CID14667703
Molecular FormulaC10H8Cl2N2OS
Molecular Weight275.16 g/mol
Exact Mass273.97
IUPAC NameN-(2,2-dichloro-1-isothiocyanatoethyl)benzamide
SMILESO=C(NC(N=C=S)C(Cl)Cl)c1ccccc1
InChIInChI=1S/C10H8Cl2N2OS/c11-8(12)9(13-6-16)14-10(15)7-4-2-1-3-5-7/h1-5,8-9H,(H,14,15)
InChIKeyKFKJAUXBFQCWTG-UHFFFAOYSA-N
XLogP2.65
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.16
LogP ≤ 52.65
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[2,2-dichloro-1-(methylamino)ethyl]benzamide
CID 10868605
4-iodo-N-(2,2,2-trichloro-1-isothiocyanatoethyl)benzamide
CID 18770714
N-(2,2-dichloro-1-methoxyethyl)benzamide
CID 3544420
N-[2,2-dichloro-1-(phenylcarbamothioylamino)ethyl]benzamide
CID 4693690
2,2-dibenzamidoacetic acid
CID 12521150
N-[1-(benzylamino)-2,2-dichloroethyl]benzamide
CID 5107752
N-(1-benzamido-2-oxo-2-phenylethyl)benzamide
CID 1101094
N-[(1S)-2,2-dichloro-1-phenylethyl]-4-methylbenzamide
CID 2303417
N-[(2R)-1-oxopropan-2-yl]benzamide
CID 59710359
N-[(2S)-1-amino-1-oxopropan-2-yl]benzamide
CID 12859609
N-(1-chloro-2-oxobutyl)benzamide
CID 13139265
(2R)-2-amino-2-benzamidoacetic acid
CID 86334519

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dichloro-1-isothiocyanatoethyl)benzamide?
The IUPAC name of N-(2,2-dichloro-1-isothiocyanatoethyl)benzamide (CID 14667703) is N-(2,2-dichloro-1-isothiocyanatoethyl)benzamide.
What is the SMILES notation for N-(2,2-dichloro-1-isothiocyanatoethyl)benzamide?
The canonical SMILES for N-(2,2-dichloro-1-isothiocyanatoethyl)benzamide is O=C(NC(N=C=S)C(Cl)Cl)c1ccccc1.
What is the InChIKey of N-(2,2-dichloro-1-isothiocyanatoethyl)benzamide?
The InChIKey is KFKJAUXBFQCWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2N2OS/c11-8(12)9(13-6-16)14-10(15)7-4-2-1-3-5-7/h1-5,8-9H,(H,14,15).
What are the key properties of N-(2,2-dichloro-1-isothiocyanatoethyl)benzamide?
N-(2,2-dichloro-1-isothiocyanatoethyl)benzamide has a molecular weight of 275.16 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dichloro-1-isothiocyanatoethyl)benzamide is sourced from PubChem (CID 14667703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).