2-chloro-N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]benzamide

C16H11Cl6N3OS — CID 4640235

IUPAC2-chloro-N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]benzamide
SMILESO=C(NC(NC(=S)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl)c1ccccc1Cl
InChIInChI=1S/C16H11Cl6N3OS/c17-10-4-2-1-3-9(10)13(26)24-14(16(20,21)22)25-15(27)23-8-5-6-11(18)12(19)7-8/h1-7,14H,(H,24,26)(H2,23,25,27)
InChIKeyQXCKKMTXDJLCMM-UHFFFAOYSA-N
MW506.07 g/mol
LogP6.06
Rot. Bonds4

About 2-chloro-N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]benzamide

2-chloro-N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]benzamide (PubChem CID 4640235) has the molecular formula C16H11Cl6N3OS and a molecular weight of 506.07 g/mol. Its IUPAC name is 2-chloro-N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]benzamide
PubChem CID4640235
Molecular FormulaC16H11Cl6N3OS
Molecular Weight506.07 g/mol
Exact Mass502.88
IUPAC Name2-chloro-N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]benzamide
SMILESO=C(NC(NC(=S)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl)c1ccccc1Cl
InChIInChI=1S/C16H11Cl6N3OS/c17-10-4-2-1-3-9(10)13(26)24-14(16(20,21)22)25-15(27)23-8-5-6-11(18)12(19)7-8/h1-7,14H,(H,24,26)(H2,23,25,27)
InChIKeyQXCKKMTXDJLCMM-UHFFFAOYSA-N
XLogP6.06
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.07
LogP ≤ 56.06
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

4-chloro-N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]benzamide
CID 3958463
2-chloro-N-[(1S)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 1070686
2-chloro-N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 1070687
2-chloro-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 2830375
N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-chlorobenzamide
CID 2887228
N-[(1R)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]furan-2-carboxamide
CID 1119006
N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]propanamide
CID 2906050
2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]propanamide
CID 2282708
2-phenyl-N-[(1R)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]acetamide
CID 2301575
5-bromo-N-[(1S)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]furan-2-carboxamide
CID 98132158
3-methyl-N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]butanamide
CID 3091285
2-methoxy-N-[2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]benzamide
CID 3735632

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]benzamide?
The IUPAC name of 2-chloro-N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]benzamide (CID 4640235) is 2-chloro-N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]benzamide.
What is the SMILES notation for 2-chloro-N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]benzamide?
The canonical SMILES for 2-chloro-N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]benzamide is O=C(NC(NC(=S)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]benzamide?
The InChIKey is QXCKKMTXDJLCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl6N3OS/c17-10-4-2-1-3-9(10)13(26)24-14(16(20,21)22)25-15(27)23-8-5-6-11(18)12(19)7-8/h1-7,14H,(H,24,26)(H2,23,25,27).
What are the key properties of 2-chloro-N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]benzamide?
2-chloro-N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]benzamide has a molecular weight of 506.07 g/mol, XLogP of 6.06, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]benzamide is sourced from PubChem (CID 4640235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).