3-chloro-N-[2,2,2-trichloro-1-[(5-chloro-2-pyridinyl)carbamothioylamino]ethyl]benzamide

C15H11Cl5N4OS — CID 3480025

IUPAC3-chloro-N-[2,2,2-trichloro-1-[(5-chloro-2-pyridinyl)carbamothioylamino]ethyl]benzamide
SMILESO=C(NC(NC(=S)Nc1ccc(Cl)cn1)C(Cl)(Cl)Cl)c1cccc(Cl)c1
InChIInChI=1S/C15H11Cl5N4OS/c16-9-3-1-2-8(6-9)12(25)23-13(15(18,19)20)24-14(26)22-11-5-4-10(17)7-21-11/h1-7,13H,(H,23,25)(H2,21,22,24,26)
InChIKeyQWXFZLGZAMVASW-UHFFFAOYSA-N
MW472.61 g/mol
LogP4.80
Rot. Bonds4

About 3-chloro-N-[2,2,2-trichloro-1-[(5-chloro-2-pyridinyl)carbamothioylamino]ethyl]benzamide

3-chloro-N-[2,2,2-trichloro-1-[(5-chloro-2-pyridinyl)carbamothioylamino]ethyl]benzamide (PubChem CID 3480025) has the molecular formula C15H11Cl5N4OS and a molecular weight of 472.61 g/mol. Its IUPAC name is 3-chloro-N-[2,2,2-trichloro-1-[(5-chloro-2-pyridinyl)carbamothioylamino]ethyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[2,2,2-trichloro-1-[(5-chloro-2-pyridinyl)carbamothioylamino]ethyl]benzamide
PubChem CID3480025
Molecular FormulaC15H11Cl5N4OS
Molecular Weight472.61 g/mol
Exact Mass469.91
IUPAC Name3-chloro-N-[2,2,2-trichloro-1-[(5-chloro-2-pyridinyl)carbamothioylamino]ethyl]benzamide
SMILESO=C(NC(NC(=S)Nc1ccc(Cl)cn1)C(Cl)(Cl)Cl)c1cccc(Cl)c1
InChIInChI=1S/C15H11Cl5N4OS/c16-9-3-1-2-8(6-9)12(25)23-13(15(18,19)20)24-14(26)22-11-5-4-10(17)7-21-11/h1-7,13H,(H,23,25)(H2,21,22,24,26)
InChIKeyQWXFZLGZAMVASW-UHFFFAOYSA-N
XLogP4.80
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 54.80
H-Bond Donors ≤ 53
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

2-methyl-N-[(1S)-2,2,2-trichloro-1-[(5-chloro-2-pyridinyl)carbamothioylamino]ethyl]propanamide
CID 40510260
4-[[(1S)-2,2,2-trichloro-1-[(3-chlorobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid
CID 1106829
N-[1-[(3-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-chlorobenzamide
CID 5254034
3-chloro-N-[(1S)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 7025535
3-chloro-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide
CID 3093468
3-chloro-N-[2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]benzamide
CID 4530663
3-chloro-N-[2,2,2-trichloro-1-[(4-hexoxyphenyl)carbamothioylamino]ethyl]benzamide
CID 5253781
3-nitro-N-[(1R)-2,2,2-trichloro-1-[(2,4-dichlorophenyl)carbamothioylamino]ethyl]benzamide
CID 1180937
butyl 4-[[2,2,2-trichloro-1-[(3-chlorobenzoyl)amino]ethyl]carbamothioylamino]benzoate
CID 3934820
N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide
CID 3841401
4-chloro-N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]benzamide
CID 3958463
3-benzamido-N-(5-chloro-2-pyridinyl)benzamide
CID 3929829

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2,2,2-trichloro-1-[(5-chloro-2-pyridinyl)carbamothioylamino]ethyl]benzamide?
The IUPAC name of 3-chloro-N-[2,2,2-trichloro-1-[(5-chloro-2-pyridinyl)carbamothioylamino]ethyl]benzamide (CID 3480025) is 3-chloro-N-[2,2,2-trichloro-1-[(5-chloro-2-pyridinyl)carbamothioylamino]ethyl]benzamide.
What is the SMILES notation for 3-chloro-N-[2,2,2-trichloro-1-[(5-chloro-2-pyridinyl)carbamothioylamino]ethyl]benzamide?
The canonical SMILES for 3-chloro-N-[2,2,2-trichloro-1-[(5-chloro-2-pyridinyl)carbamothioylamino]ethyl]benzamide is O=C(NC(NC(=S)Nc1ccc(Cl)cn1)C(Cl)(Cl)Cl)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[2,2,2-trichloro-1-[(5-chloro-2-pyridinyl)carbamothioylamino]ethyl]benzamide?
The InChIKey is QWXFZLGZAMVASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl5N4OS/c16-9-3-1-2-8(6-9)12(25)23-13(15(18,19)20)24-14(26)22-11-5-4-10(17)7-21-11/h1-7,13H,(H,23,25)(H2,21,22,24,26).
What are the key properties of 3-chloro-N-[2,2,2-trichloro-1-[(5-chloro-2-pyridinyl)carbamothioylamino]ethyl]benzamide?
3-chloro-N-[2,2,2-trichloro-1-[(5-chloro-2-pyridinyl)carbamothioylamino]ethyl]benzamide has a molecular weight of 472.61 g/mol, XLogP of 4.80, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2,2,2-trichloro-1-[(5-chloro-2-pyridinyl)carbamothioylamino]ethyl]benzamide is sourced from PubChem (CID 3480025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).