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

C16H14Cl3N3OS — CID 3841401

IUPACN-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide
SMILESO=C(NC(NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl)c1ccccc1
InChIInChI=1S/C16H14Cl3N3OS/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)
InChIKeyPTHYICPLVGGDIJ-UHFFFAOYSA-N
MW402.73 g/mol
LogP4.10
Rot. Bonds4

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

N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide (PubChem CID 3841401) has the molecular formula C16H14Cl3N3OS and a molecular weight of 402.73 g/mol. Its IUPAC name is N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide.

Molecular Properties

Compound NameN-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide
PubChem CID3841401
Molecular FormulaC16H14Cl3N3OS
Molecular Weight402.73 g/mol
Exact Mass400.99
IUPAC NameN-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide
SMILESO=C(NC(NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl)c1ccccc1
InChIInChI=1S/C16H14Cl3N3OS/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)
InChIKeyPTHYICPLVGGDIJ-UHFFFAOYSA-N
XLogP4.10
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.73
LogP ≤ 54.10
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-tribromo-1-(phenylcarbamothioylamino)ethyl]benzamide
CID 51056719
N-[(1S)-1-[(3-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]benzamide
CID 1101114
4-methyl-N-[2,2,2-trichloro-1-[(4-phenylphenyl)carbamothioylamino]ethyl]benzamide
CID 2906186
4-[[(1S)-2,2,2-trichloro-1-[(3-chlorobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid
CID 1106829
2-iodo-N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide
CID 3765479
3-iodo-N-[(1R)-2,2,2-trichloro-1-[(4-tritylphenyl)carbamothioylamino]ethyl]benzamide
CID 99692082
N-[2,2-dichloro-1-(phenylcarbamothioylamino)ethyl]benzamide
CID 4693690
N-[(1S)-2,2,2-trichloro-1-[(2,4,6-trimethylphenyl)carbamothioylamino]ethyl]benzamide
CID 1351941
2-fluoro-N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]acetamide
CID 5013069
4-methyl-N-[(1R)-2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]benzamide
CID 2305775
N-[(1S)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-4-iodobenzamide
CID 98115555
N-[1-[(3-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-chlorobenzamide
CID 5254034

Frequently Asked Questions

What is the IUPAC name of N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide?
The IUPAC name of N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide (CID 3841401) is N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide.
What is the SMILES notation for N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide?
The canonical SMILES for N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide is O=C(NC(NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl)c1ccccc1.
What is the InChIKey of N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide?
The InChIKey is PTHYICPLVGGDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl3N3OS/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-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide?
N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide has a molecular weight of 402.73 g/mol, XLogP of 4.10, 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-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide is sourced from PubChem (CID 3841401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).