N-[2,2,2-trichloro-1-[[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]carbamothioylamino]ethyl]acetamide

C19H20Cl3N5OS — CID 2830087

IUPACN-[2,2,2-trichloro-1-[[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]carbamothioylamino]ethyl]acetamide
SMILESCC(=O)NC(NC(=S)Nc1ccc(/N=N/c2ccccc2C)cc1C)C(Cl)(Cl)Cl
InChIInChI=1S/C19H20Cl3N5OS/c1-11-6-4-5-7-16(11)27-26-14-8-9-15(12(2)10-14)24-18(29)25-17(19(20,21)22)23-13(3)28/h4-10,17H,1-3H3,(H,23,28)(H2,24,25,29)/b27-26+
InChIKeyVCYRUPBRKOLUJP-CYYJNZCTSA-N
MW472.83 g/mol
LogP5.84
Rot. Bonds5

About N-[2,2,2-trichloro-1-[[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]carbamothioylamino]ethyl]acetamide

N-[2,2,2-trichloro-1-[[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]carbamothioylamino]ethyl]acetamide (PubChem CID 2830087) has the molecular formula C19H20Cl3N5OS and a molecular weight of 472.83 g/mol. Its IUPAC name is N-[2,2,2-trichloro-1-[[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]carbamothioylamino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2,2,2-trichloro-1-[[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]carbamothioylamino]ethyl]acetamide
PubChem CID2830087
Molecular FormulaC19H20Cl3N5OS
Molecular Weight472.83 g/mol
Exact Mass471.05
IUPAC NameN-[2,2,2-trichloro-1-[[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]carbamothioylamino]ethyl]acetamide
SMILESCC(=O)NC(NC(=S)Nc1ccc(/N=N/c2ccccc2C)cc1C)C(Cl)(Cl)Cl
InChIInChI=1S/C19H20Cl3N5OS/c1-11-6-4-5-7-16(11)27-26-14-8-9-15(12(2)10-14)24-18(29)25-17(19(20,21)22)23-13(3)28/h4-10,17H,1-3H3,(H,23,28)(H2,24,25,29)/b27-26+
InChIKeyVCYRUPBRKOLUJP-CYYJNZCTSA-N
XLogP5.84
TPSA77.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.83
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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

(Z)-3-phenyl-N-[(1R)-2,2,2-trichloro-1-[[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]carbamothioylamino]ethyl]prop-2-enamide
CID 98298230
2-phenyl-N-[(1S)-2,2,2-trichloro-1-[[3-methyl-4-[(2-methylphenyl)diazenyl]phenyl]carbamothioylamino]ethyl]acetamide
CID 98297050
2-chloro-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide
CID 3249417
2,2-dimethyl-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]propanamide
CID 2830614
2-chloro-N-[(1R)-2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]acetamide
CID 2305560
N-[2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]acetamide
CID 2830080
2-methyl-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 2829994
N-[(1S)-2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]acetamide
CID 1380121
N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]furan-2-carboxamide
CID 2829926
2-fluoro-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide
CID 3641256
3-iodo-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide
CID 3302009
3-methyl-N-[(1R)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 1106788

Frequently Asked Questions

What is the IUPAC name of N-[2,2,2-trichloro-1-[[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]carbamothioylamino]ethyl]acetamide?
The IUPAC name of N-[2,2,2-trichloro-1-[[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]carbamothioylamino]ethyl]acetamide (CID 2830087) is N-[2,2,2-trichloro-1-[[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]carbamothioylamino]ethyl]acetamide.
What is the SMILES notation for N-[2,2,2-trichloro-1-[[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]carbamothioylamino]ethyl]acetamide?
The canonical SMILES for N-[2,2,2-trichloro-1-[[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]carbamothioylamino]ethyl]acetamide is CC(=O)NC(NC(=S)Nc1ccc(/N=N/c2ccccc2C)cc1C)C(Cl)(Cl)Cl.
What is the InChIKey of N-[2,2,2-trichloro-1-[[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]carbamothioylamino]ethyl]acetamide?
The InChIKey is VCYRUPBRKOLUJP-CYYJNZCTSA-N. The full InChI is InChI=1S/C19H20Cl3N5OS/c1-11-6-4-5-7-16(11)27-26-14-8-9-15(12(2)10-14)24-18(29)25-17(19(20,21)22)23-13(3)28/h4-10,17H,1-3H3,(H,23,28)(H2,24,25,29)/b27-26+.
What are the key properties of N-[2,2,2-trichloro-1-[[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]carbamothioylamino]ethyl]acetamide?
N-[2,2,2-trichloro-1-[[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]carbamothioylamino]ethyl]acetamide has a molecular weight of 472.83 g/mol, XLogP of 5.84, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2,2-trichloro-1-[[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]carbamothioylamino]ethyl]acetamide is sourced from PubChem (CID 2830087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).