4-fluoro-N-[(1S)-2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide

C18H17Cl3FN3OS — CID 1336631

IUPAC4-fluoro-N-[(1S)-2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide
SMILESCc1ccc(NC(=S)N[C@H](NC(=O)c2ccc(F)cc2)C(Cl)(Cl)Cl)c(C)c1
InChIInChI=1S/C18H17Cl3FN3OS/c1-10-3-8-14(11(2)9-10)23-17(27)25-16(18(19,20)21)24-15(26)12-4-6-13(22)7-5-12/h3-9,16H,1-2H3,(H,24,26)(H2,23,25,27)/t16-/m0/s1
InChIKeyRWLAQDCHOMIIKA-INIZCTEOSA-N
MW448.78 g/mol
LogP4.86
Rot. Bonds4

About 4-fluoro-N-[(1S)-2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide

4-fluoro-N-[(1S)-2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide (PubChem CID 1336631) has the molecular formula C18H17Cl3FN3OS and a molecular weight of 448.78 g/mol. Its IUPAC name is 4-fluoro-N-[(1S)-2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[(1S)-2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide
PubChem CID1336631
Molecular FormulaC18H17Cl3FN3OS
Molecular Weight448.78 g/mol
Exact Mass447.01
IUPAC Name4-fluoro-N-[(1S)-2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide
SMILESCc1ccc(NC(=S)N[C@H](NC(=O)c2ccc(F)cc2)C(Cl)(Cl)Cl)c(C)c1
InChIInChI=1S/C18H17Cl3FN3OS/c1-10-3-8-14(11(2)9-10)23-17(27)25-16(18(19,20)21)24-15(26)12-4-6-13(22)7-5-12/h3-9,16H,1-2H3,(H,24,26)(H2,23,25,27)/t16-/m0/s1
InChIKeyRWLAQDCHOMIIKA-INIZCTEOSA-N
XLogP4.86
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.78
LogP ≤ 54.86
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-fluoro-N-[(1R)-2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]benzamide
CID 1336634
4-methyl-N-[(1R)-2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]benzamide
CID 1380061
3-iodo-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide
CID 3302009
2-chloro-N-[(1R)-2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]acetamide
CID 2305560
2-bromo-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide
CID 3601688
N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]furan-2-carboxamide
CID 2829926
2,4-dichloro-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide
CID 5064195
N-[(1S)-2,2,2-trichloro-1-[(2,4,6-trimethylphenyl)carbamothioylamino]ethyl]benzamide
CID 1351941
3-methyl-N-[(1R)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 1106788
methyl 2-[[2,2,2-trichloro-1-[(4-fluorobenzoyl)amino]ethyl]carbamothioylamino]benzoate
CID 2891775
4-fluoro-N-[(1S)-2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide
CID 1336851
4-fluoro-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide
CID 2898177

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(1S)-2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide?
The IUPAC name of 4-fluoro-N-[(1S)-2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide (CID 1336631) is 4-fluoro-N-[(1S)-2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[(1S)-2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide?
The canonical SMILES for 4-fluoro-N-[(1S)-2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide is Cc1ccc(NC(=S)N[C@H](NC(=O)c2ccc(F)cc2)C(Cl)(Cl)Cl)c(C)c1.
What is the InChIKey of 4-fluoro-N-[(1S)-2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide?
The InChIKey is RWLAQDCHOMIIKA-INIZCTEOSA-N. The full InChI is InChI=1S/C18H17Cl3FN3OS/c1-10-3-8-14(11(2)9-10)23-17(27)25-16(18(19,20)21)24-15(26)12-4-6-13(22)7-5-12/h3-9,16H,1-2H3,(H,24,26)(H2,23,25,27)/t16-/m0/s1.
What are the key properties of 4-fluoro-N-[(1S)-2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide?
4-fluoro-N-[(1S)-2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide has a molecular weight of 448.78 g/mol, XLogP of 4.86, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(1S)-2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide is sourced from PubChem (CID 1336631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).