2-fluoro-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide

C17H15Cl3FN3OS — CID 1371818

IUPAC2-fluoro-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide
SMILESCc1cccc(NC(=S)N[C@@H](NC(=O)c2ccccc2F)C(Cl)(Cl)Cl)c1
InChIInChI=1S/C17H15Cl3FN3OS/c1-10-5-4-6-11(9-10)22-16(26)24-15(17(18,19)20)23-14(25)12-7-2-3-8-13(12)21/h2-9,15H,1H3,(H,23,25)(H2,22,24,26)/t15-/m1/s1
InChIKeyQOMPRVXPXSMESB-OAHLLOKOSA-N
MW434.75 g/mol
LogP4.55
Rot. Bonds4

About 2-fluoro-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide

2-fluoro-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide (PubChem CID 1371818) has the molecular formula C17H15Cl3FN3OS and a molecular weight of 434.75 g/mol. Its IUPAC name is 2-fluoro-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide
PubChem CID1371818
Molecular FormulaC17H15Cl3FN3OS
Molecular Weight434.75 g/mol
Exact Mass433.00
IUPAC Name2-fluoro-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide
SMILESCc1cccc(NC(=S)N[C@@H](NC(=O)c2ccccc2F)C(Cl)(Cl)Cl)c1
InChIInChI=1S/C17H15Cl3FN3OS/c1-10-5-4-6-11(9-10)22-16(26)24-15(17(18,19)20)23-14(25)12-7-2-3-8-13(12)21/h2-9,15H,1H3,(H,23,25)(H2,22,24,26)/t15-/m1/s1
InChIKeyQOMPRVXPXSMESB-OAHLLOKOSA-N
XLogP4.55
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.75
LogP ≤ 54.55
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-bromo-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 2302498
methyl N-[(1S)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]carbamate
CID 2301603
2-methyl-N-[2,2,2-trichloro-1-[(3-hydroxyphenyl)carbamothioylamino]ethyl]benzamide
CID 2829995
4-methoxy-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 1380236
N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]butanamide
CID 2133217
2-fluoro-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide
CID 2887415
N-[(1R)-1-[(3-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-iodobenzamide
CID 98150971
2-chloro-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 2830375
2-chloro-N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 1070687
2-chloro-N-[(1S)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 1070686
N-[(1S)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]hexanamide
CID 2252609
3-[[2,2,2-trichloro-1-[(2-methoxybenzoyl)amino]ethyl]carbamothioylamino]benzoic acid
CID 44721806

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide?
The IUPAC name of 2-fluoro-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide (CID 1371818) is 2-fluoro-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide?
The canonical SMILES for 2-fluoro-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide is Cc1cccc(NC(=S)N[C@@H](NC(=O)c2ccccc2F)C(Cl)(Cl)Cl)c1.
What is the InChIKey of 2-fluoro-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide?
The InChIKey is QOMPRVXPXSMESB-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H15Cl3FN3OS/c1-10-5-4-6-11(9-10)22-16(26)24-15(17(18,19)20)23-14(25)12-7-2-3-8-13(12)21/h2-9,15H,1H3,(H,23,25)(H2,22,24,26)/t15-/m1/s1.
What are the key properties of 2-fluoro-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide?
2-fluoro-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide has a molecular weight of 434.75 g/mol, XLogP of 4.55, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide is sourced from PubChem (CID 1371818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).