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

C16H14Br3N3OS — CID 51056719

IUPACN-[2,2,2-tribromo-1-(phenylcarbamothioylamino)ethyl]benzamide
SMILESO=C(NC(NC(=S)Nc1ccccc1)C(Br)(Br)Br)c1ccccc1
InChIInChI=1S/C16H14Br3N3OS/c17-16(18,19)14(21-13(23)11-7-3-1-4-8-11)22-15(24)20-12-9-5-2-6-10-12/h1-10,14H,(H,21,23)(H2,20,22,24)
InChIKeyWNVKMIDXQIEQKQ-UHFFFAOYSA-N
MW536.09 g/mol
LogP4.57
Rot. Bonds4

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

N-[2,2,2-tribromo-1-(phenylcarbamothioylamino)ethyl]benzamide (PubChem CID 51056719) has the molecular formula C16H14Br3N3OS and a molecular weight of 536.09 g/mol. Its IUPAC name is N-[2,2,2-tribromo-1-(phenylcarbamothioylamino)ethyl]benzamide.

Molecular Properties

Compound NameN-[2,2,2-tribromo-1-(phenylcarbamothioylamino)ethyl]benzamide
PubChem CID51056719
Molecular FormulaC16H14Br3N3OS
Molecular Weight536.09 g/mol
Exact Mass532.84
IUPAC NameN-[2,2,2-tribromo-1-(phenylcarbamothioylamino)ethyl]benzamide
SMILESO=C(NC(NC(=S)Nc1ccccc1)C(Br)(Br)Br)c1ccccc1
InChIInChI=1S/C16H14Br3N3OS/c17-16(18,19)14(21-13(23)11-7-3-1-4-8-11)22-15(24)20-12-9-5-2-6-10-12/h1-10,14H,(H,21,23)(H2,20,22,24)
InChIKeyWNVKMIDXQIEQKQ-UHFFFAOYSA-N
XLogP4.57
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.09
LogP ≤ 54.57
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide
CID 3841401
N-[(1S)-1-[(3-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]benzamide
CID 1101114
N-[2,2-dichloro-1-(phenylcarbamothioylamino)ethyl]benzamide
CID 4693690
4-methyl-N-[2,2,2-trichloro-1-[(4-phenylphenyl)carbamothioylamino]ethyl]benzamide
CID 2906186
3-iodo-N-[(1R)-2,2,2-trichloro-1-[(4-tritylphenyl)carbamothioylamino]ethyl]benzamide
CID 99692082
N-[(1S)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-4-iodobenzamide
CID 98115555
N-[4-(phenylcarbamothioylamino)phenyl]benzamide
CID 17235348
4-[[(1S)-2,2,2-trichloro-1-[(3-chlorobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid
CID 1106829
4-bromo-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 2302498
4-methyl-N-[(1R)-2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]benzamide
CID 2305775
2-iodo-N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide
CID 3765479
3-bromo-N-[2,2,2-trichloro-1-[(4-fluorophenyl)carbamothioylamino]ethyl]benzamide
CID 3728525

Frequently Asked Questions

What is the IUPAC name of N-[2,2,2-tribromo-1-(phenylcarbamothioylamino)ethyl]benzamide?
The IUPAC name of N-[2,2,2-tribromo-1-(phenylcarbamothioylamino)ethyl]benzamide (CID 51056719) is N-[2,2,2-tribromo-1-(phenylcarbamothioylamino)ethyl]benzamide.
What is the SMILES notation for N-[2,2,2-tribromo-1-(phenylcarbamothioylamino)ethyl]benzamide?
The canonical SMILES for N-[2,2,2-tribromo-1-(phenylcarbamothioylamino)ethyl]benzamide is O=C(NC(NC(=S)Nc1ccccc1)C(Br)(Br)Br)c1ccccc1.
What is the InChIKey of N-[2,2,2-tribromo-1-(phenylcarbamothioylamino)ethyl]benzamide?
The InChIKey is WNVKMIDXQIEQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br3N3OS/c17-16(18,19)14(21-13(23)11-7-3-1-4-8-11)22-15(24)20-12-9-5-2-6-10-12/h1-10,14H,(H,21,23)(H2,20,22,24).
What are the key properties of N-[2,2,2-tribromo-1-(phenylcarbamothioylamino)ethyl]benzamide?
N-[2,2,2-tribromo-1-(phenylcarbamothioylamino)ethyl]benzamide has a molecular weight of 536.09 g/mol, XLogP of 4.57, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2,2-tribromo-1-(phenylcarbamothioylamino)ethyl]benzamide is sourced from PubChem (CID 51056719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).