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

C16H11Cl6N3OS — CID 3958463

IUPAC4-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)c1ccc(Cl)cc1
InChIInChI=1S/C16H11Cl6N3OS/c17-9-3-1-8(2-4-9)13(26)24-14(16(20,21)22)25-15(27)23-10-5-6-11(18)12(19)7-10/h1-7,14H,(H,24,26)(H2,23,25,27)
InChIKeyCFZCBDYZYZPCKG-UHFFFAOYSA-N
MW506.07 g/mol
LogP6.06
Rot. Bonds4

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

4-chloro-N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]benzamide (PubChem CID 3958463) has the molecular formula C16H11Cl6N3OS and a molecular weight of 506.07 g/mol. Its IUPAC name is 4-chloro-N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]benzamide
PubChem CID3958463
Molecular FormulaC16H11Cl6N3OS
Molecular Weight506.07 g/mol
Exact Mass502.88
IUPAC Name4-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)c1ccc(Cl)cc1
InChIInChI=1S/C16H11Cl6N3OS/c17-9-3-1-8(2-4-9)13(26)24-14(16(20,21)22)25-15(27)23-10-5-6-11(18)12(19)7-10/h1-7,14H,(H,24,26)(H2,23,25,27)
InChIKeyCFZCBDYZYZPCKG-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

2-chloro-N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]benzamide
CID 4640235
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
N-[(1R)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]furan-2-carboxamide
CID 1119006
5-bromo-N-[(1S)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]furan-2-carboxamide
CID 98132158
2-phenyl-N-[(1R)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]acetamide
CID 2301575
3-methyl-N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]butanamide
CID 3091285
4-[[(1S)-2,2,2-trichloro-1-[(3-chlorobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid
CID 1106829
N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide
CID 3841401
4-chloro-N-[2,2,2-trichloro-1-[(2,6-dibromo-4-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 4239677
N-[1-[(3-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-chlorobenzamide
CID 5254034
N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-chlorobenzamide
CID 2887228

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]benzamide?
The IUPAC name of 4-chloro-N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]benzamide (CID 3958463) is 4-chloro-N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]benzamide.
What is the SMILES notation for 4-chloro-N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]benzamide?
The canonical SMILES for 4-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)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]benzamide?
The InChIKey is CFZCBDYZYZPCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl6N3OS/c17-9-3-1-8(2-4-9)13(26)24-14(16(20,21)22)25-15(27)23-10-5-6-11(18)12(19)7-10/h1-7,14H,(H,24,26)(H2,23,25,27).
What are the key properties of 4-chloro-N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]benzamide?
4-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 4-chloro-N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]benzamide is sourced from PubChem (CID 3958463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).