N-(2,6-dimethylphenyl)-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide

C23H27F3N4OS — CID 74226449

IUPACN-(2,6-dimethylphenyl)-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide
SMILESCc1cccc(C)c1NC(=O)CN1CCCN(C(=S)Nc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C23H27F3N4OS/c1-16-7-5-8-17(2)21(16)28-20(31)15-29-11-6-12-30(14-13-29)22(32)27-19-10-4-3-9-18(19)23(24,25)26/h3-5,7-10H,6,11-15H2,1-2H3,(H,27,32)(H,28,31)
InChIKeyFTGCKNCRDWLWSP-UHFFFAOYSA-N
MW464.56 g/mol
LogP4.67
Rot. Bonds4

About N-(2,6-dimethylphenyl)-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide

N-(2,6-dimethylphenyl)-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide (PubChem CID 74226449) has the molecular formula C23H27F3N4OS and a molecular weight of 464.56 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide
PubChem CID74226449
Molecular FormulaC23H27F3N4OS
Molecular Weight464.56 g/mol
Exact Mass464.19
IUPAC NameN-(2,6-dimethylphenyl)-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide
SMILESCc1cccc(C)c1NC(=O)CN1CCCN(C(=S)Nc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C23H27F3N4OS/c1-16-7-5-8-17(2)21(16)28-20(31)15-29-11-6-12-30(14-13-29)22(32)27-19-10-4-3-9-18(19)23(24,25)26/h3-5,7-10H,6,11-15H2,1-2H3,(H,27,32)(H,28,31)
InChIKeyFTGCKNCRDWLWSP-UHFFFAOYSA-N
XLogP4.67
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(2,6-dimethylphenyl)-2-[4-[(2-methylphenyl)carbamothioyl]piperazin-1-yl]acetamide
CID 9217461
N-benzyl-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide
CID 74226111
2-[4-[(2-chlorophenyl)methylcarbamothioyl]-1,4-diazepan-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 4983370
2-[4-(cyclooctylcarbamothioyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3670383
2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 37106094
benzyl 2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetate
CID 3853393
2-[4-[(4-phenylmethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3866117
2-[4-[[4-(diethylamino)phenyl]carbamothioyl]-1,4-diazepan-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 74227491
2-[4-[(3-chloro-4-fluorophenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 74229439
2-(azocan-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 8583773
4-(2,3-dimethylphenyl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 19655090
N'-(2,6-dimethylphenyl)-N-[2-(trifluoromethyl)phenyl]propanediamide
CID 108953788

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide (CID 74226449) is N-(2,6-dimethylphenyl)-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide is Cc1cccc(C)c1NC(=O)CN1CCCN(C(=S)Nc2ccccc2C(F)(F)F)CC1.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide?
The InChIKey is FTGCKNCRDWLWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4OS/c1-16-7-5-8-17(2)21(16)28-20(31)15-29-11-6-12-30(14-13-29)22(32)27-19-10-4-3-9-18(19)23(24,25)26/h3-5,7-10H,6,11-15H2,1-2H3,(H,27,32)(H,28,31).
What are the key properties of N-(2,6-dimethylphenyl)-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide?
N-(2,6-dimethylphenyl)-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide has a molecular weight of 464.56 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 74226449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).