N-[1-[(3-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-chlorobenzamide

C18H16Cl4N4O2S — CID 5254034

IUPACN-[1-[(3-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-chlorobenzamide
SMILESCC(=O)Nc1cccc(NC(=S)NC(NC(=O)c2cccc(Cl)c2)C(Cl)(Cl)Cl)c1
InChIInChI=1S/C18H16Cl4N4O2S/c1-10(27)23-13-6-3-7-14(9-13)24-17(29)26-16(18(20,21)22)25-15(28)11-4-2-5-12(19)8-11/h2-9,16H,1H3,(H,23,27)(H,25,28)(H2,24,26,29)
InChIKeySCFSDBJBEIGPRJ-UHFFFAOYSA-N
MW494.23 g/mol
LogP4.71
Rot. Bonds5

About N-[1-[(3-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-chlorobenzamide

N-[1-[(3-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-chlorobenzamide (PubChem CID 5254034) has the molecular formula C18H16Cl4N4O2S and a molecular weight of 494.23 g/mol. Its IUPAC name is N-[1-[(3-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-chlorobenzamide.

Molecular Properties

Compound NameN-[1-[(3-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-chlorobenzamide
PubChem CID5254034
Molecular FormulaC18H16Cl4N4O2S
Molecular Weight494.23 g/mol
Exact Mass491.97
IUPAC NameN-[1-[(3-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-chlorobenzamide
SMILESCC(=O)Nc1cccc(NC(=S)NC(NC(=O)c2cccc(Cl)c2)C(Cl)(Cl)Cl)c1
InChIInChI=1S/C18H16Cl4N4O2S/c1-10(27)23-13-6-3-7-14(9-13)24-17(29)26-16(18(20,21)22)25-15(28)11-4-2-5-12(19)8-11/h2-9,16H,1H3,(H,23,27)(H,25,28)(H2,24,26,29)
InChIKeySCFSDBJBEIGPRJ-UHFFFAOYSA-N
XLogP4.71
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.23
LogP ≤ 54.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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

4-[[(1S)-2,2,2-trichloro-1-[(3-chlorobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid
CID 1106829
3-chloro-N-[(1S)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 7025535
3-chloro-N-[2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]benzamide
CID 4530663
N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide
CID 3841401
methyl N-[(1S)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]carbamate
CID 2308955
3-chloro-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide
CID 3093468
3-chloro-N-[2,2,2-trichloro-1-[(5-chloro-2-pyridinyl)carbamothioylamino]ethyl]benzamide
CID 3480025
N-[(1S)-1-[(3-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]benzamide
CID 1101114
butyl 4-[[2,2,2-trichloro-1-[(3-chlorobenzoyl)amino]ethyl]carbamothioylamino]benzoate
CID 3934820
3-chloro-N-[2,2,2-trichloro-1-[(4-hexoxyphenyl)carbamothioylamino]ethyl]benzamide
CID 5253781
N-(3-acetamidophenyl)-3-chlorobenzamide
CID 669190
N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-bromobenzamide
CID 4511301

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-chlorobenzamide?
The IUPAC name of N-[1-[(3-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-chlorobenzamide (CID 5254034) is N-[1-[(3-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-chlorobenzamide.
What is the SMILES notation for N-[1-[(3-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-chlorobenzamide?
The canonical SMILES for N-[1-[(3-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-chlorobenzamide is CC(=O)Nc1cccc(NC(=S)NC(NC(=O)c2cccc(Cl)c2)C(Cl)(Cl)Cl)c1.
What is the InChIKey of N-[1-[(3-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-chlorobenzamide?
The InChIKey is SCFSDBJBEIGPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl4N4O2S/c1-10(27)23-13-6-3-7-14(9-13)24-17(29)26-16(18(20,21)22)25-15(28)11-4-2-5-12(19)8-11/h2-9,16H,1H3,(H,23,27)(H,25,28)(H2,24,26,29).
What are the key properties of N-[1-[(3-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-chlorobenzamide?
N-[1-[(3-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-chlorobenzamide has a molecular weight of 494.23 g/mol, XLogP of 4.71, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-chlorobenzamide is sourced from PubChem (CID 5254034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).