3-[hydroxy(oxido)amino]-N-[2,2,2-trichloro-1-(naphthalen-2-ylcarbamothioylamino)ethyl]benzamide

C20H16Cl3N4O3S- — CID 163688711

IUPAC3-[hydroxy(oxido)amino]-N-[2,2,2-trichloro-1-(naphthalen-2-ylcarbamothioylamino)ethyl]benzamide
SMILESO=C(NC(NC(=S)Nc1ccc2ccccc2c1)C(Cl)(Cl)Cl)c1cccc(N([O-])O)c1
InChIInChI=1S/C20H16Cl3N4O3S/c21-20(22,23)18(25-17(28)14-6-3-7-16(11-14)27(29)30)26-19(31)24-15-9-8-12-4-1-2-5-13(12)10-15/h1-11,18,29H,(H,25,28)(H2,24,26,31)/q-1
InChIKeyJGMNDUCQHSMDEB-UHFFFAOYSA-N
MW498.80 g/mol
LogP4.95
Rot. Bonds5

About 3-[hydroxy(oxido)amino]-N-[2,2,2-trichloro-1-(naphthalen-2-ylcarbamothioylamino)ethyl]benzamide

3-[hydroxy(oxido)amino]-N-[2,2,2-trichloro-1-(naphthalen-2-ylcarbamothioylamino)ethyl]benzamide (PubChem CID 163688711) has the molecular formula C20H16Cl3N4O3S- and a molecular weight of 498.80 g/mol. Its IUPAC name is 3-[hydroxy(oxido)amino]-N-[2,2,2-trichloro-1-(naphthalen-2-ylcarbamothioylamino)ethyl]benzamide.

Molecular Properties

Compound Name3-[hydroxy(oxido)amino]-N-[2,2,2-trichloro-1-(naphthalen-2-ylcarbamothioylamino)ethyl]benzamide
PubChem CID163688711
Molecular FormulaC20H16Cl3N4O3S-
Molecular Weight498.80 g/mol
Exact Mass497.00
IUPAC Name3-[hydroxy(oxido)amino]-N-[2,2,2-trichloro-1-(naphthalen-2-ylcarbamothioylamino)ethyl]benzamide
SMILESO=C(NC(NC(=S)Nc1ccc2ccccc2c1)C(Cl)(Cl)Cl)c1cccc(N([O-])O)c1
InChIInChI=1S/C20H16Cl3N4O3S/c21-20(22,23)18(25-17(28)14-6-3-7-16(11-14)27(29)30)26-19(31)24-15-9-8-12-4-1-2-5-13(12)10-15/h1-11,18,29H,(H,25,28)(H2,24,26,31)/q-1
InChIKeyJGMNDUCQHSMDEB-UHFFFAOYSA-N
XLogP4.95
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.80
LogP ≤ 54.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide
CID 3841401
4-[[(1S)-2,2,2-trichloro-1-[(3-chlorobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid
CID 1106829
N-[(1S)-1-[(3-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]benzamide
CID 1101114
3-phenyl-N-[2,2,2-trichloro-1-(naphthalen-2-ylcarbamothioylamino)ethyl]prop-2-enamide
CID 3700434
N-[1-[(3-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-chlorobenzamide
CID 5254034
3-methoxy-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 2831444
3-bromo-N-[2,2,2-trichloro-1-[(4-fluorophenyl)carbamothioylamino]ethyl]benzamide
CID 3728525
3-iodo-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 4604378
4-[[(1R)-2,2,2-trichloro-1-[(3-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid
CID 2252582
N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-bromobenzamide
CID 4511301
3-methyl-N-[(1S)-2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]benzamide
CID 2252592
3-bromo-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide
CID 4551667

Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy(oxido)amino]-N-[2,2,2-trichloro-1-(naphthalen-2-ylcarbamothioylamino)ethyl]benzamide?
The IUPAC name of 3-[hydroxy(oxido)amino]-N-[2,2,2-trichloro-1-(naphthalen-2-ylcarbamothioylamino)ethyl]benzamide (CID 163688711) is 3-[hydroxy(oxido)amino]-N-[2,2,2-trichloro-1-(naphthalen-2-ylcarbamothioylamino)ethyl]benzamide.
What is the SMILES notation for 3-[hydroxy(oxido)amino]-N-[2,2,2-trichloro-1-(naphthalen-2-ylcarbamothioylamino)ethyl]benzamide?
The canonical SMILES for 3-[hydroxy(oxido)amino]-N-[2,2,2-trichloro-1-(naphthalen-2-ylcarbamothioylamino)ethyl]benzamide is O=C(NC(NC(=S)Nc1ccc2ccccc2c1)C(Cl)(Cl)Cl)c1cccc(N([O-])O)c1.
What is the InChIKey of 3-[hydroxy(oxido)amino]-N-[2,2,2-trichloro-1-(naphthalen-2-ylcarbamothioylamino)ethyl]benzamide?
The InChIKey is JGMNDUCQHSMDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl3N4O3S/c21-20(22,23)18(25-17(28)14-6-3-7-16(11-14)27(29)30)26-19(31)24-15-9-8-12-4-1-2-5-13(12)10-15/h1-11,18,29H,(H,25,28)(H2,24,26,31)/q-1.
What are the key properties of 3-[hydroxy(oxido)amino]-N-[2,2,2-trichloro-1-(naphthalen-2-ylcarbamothioylamino)ethyl]benzamide?
3-[hydroxy(oxido)amino]-N-[2,2,2-trichloro-1-(naphthalen-2-ylcarbamothioylamino)ethyl]benzamide has a molecular weight of 498.80 g/mol, XLogP of 4.95, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy(oxido)amino]-N-[2,2,2-trichloro-1-(naphthalen-2-ylcarbamothioylamino)ethyl]benzamide is sourced from PubChem (CID 163688711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).