N-[3-[(2,2-diphenylacetyl)carbamothioylamino]phenyl]-2,2-dimethylpropanamide

C26H27N3O2S — CID 17204695

IUPACN-[3-[(2,2-diphenylacetyl)carbamothioylamino]phenyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1cccc(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C26H27N3O2S/c1-26(2,3)24(31)27-20-15-10-16-21(17-20)28-25(32)29-23(30)22(18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-17,22H,1-3H3,(H,27,31)(H2,28,29,30,32)
InChIKeySAQBYNWJMFYFMF-UHFFFAOYSA-N
MW445.59 g/mol
LogP5.32
Rot. Bonds5

About N-[3-[(2,2-diphenylacetyl)carbamothioylamino]phenyl]-2,2-dimethylpropanamide

N-[3-[(2,2-diphenylacetyl)carbamothioylamino]phenyl]-2,2-dimethylpropanamide (PubChem CID 17204695) has the molecular formula C26H27N3O2S and a molecular weight of 445.59 g/mol. Its IUPAC name is N-[3-[(2,2-diphenylacetyl)carbamothioylamino]phenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[3-[(2,2-diphenylacetyl)carbamothioylamino]phenyl]-2,2-dimethylpropanamide
PubChem CID17204695
Molecular FormulaC26H27N3O2S
Molecular Weight445.59 g/mol
Exact Mass445.18
IUPAC NameN-[3-[(2,2-diphenylacetyl)carbamothioylamino]phenyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1cccc(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C26H27N3O2S/c1-26(2,3)24(31)27-20-15-10-16-21(17-20)28-25(32)29-23(30)22(18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-17,22H,1-3H3,(H,27,31)(H2,28,29,30,32)
InChIKeySAQBYNWJMFYFMF-UHFFFAOYSA-N
XLogP5.32
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.59
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-acetylphenyl)carbamothioyl]-2,2-diphenylacetamide
CID 1346261
N-[(3-bromophenyl)carbamothioyl]-2,2-diphenylacetamide
CID 17252411
3-[(2,2-diphenylacetyl)carbamothioylamino]-N-methylbenzamide
CID 17233208
N-[(3,4-dimethoxyphenyl)carbamothioyl]-2,2-diphenylacetamide
CID 54781270
2,2-dimethyl-N-[3-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide
CID 17204688
N-[(4-hydroxyphenyl)carbamothioyl]-2,2-diphenylacetamide
CID 4630986
N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]pentanamide
CID 17204726
2-chloro-5-[(2,2-diphenylacetyl)carbamothioylamino]benzoic acid
CID 1329168
N-[(4-fluorophenyl)carbamothioyl]-2,2-diphenylacetamide
CID 1048111
N-[[4-[(2,2-diphenylacetyl)carbamothioylamino]phenyl]carbamothioyl]propanamide
CID 4634604
methyl 4-[(2,2-diphenylacetyl)carbamothioylamino]benzoate
CID 1048113
3-chloro-N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 17204735

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2,2-diphenylacetyl)carbamothioylamino]phenyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[3-[(2,2-diphenylacetyl)carbamothioylamino]phenyl]-2,2-dimethylpropanamide (CID 17204695) is N-[3-[(2,2-diphenylacetyl)carbamothioylamino]phenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[3-[(2,2-diphenylacetyl)carbamothioylamino]phenyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[3-[(2,2-diphenylacetyl)carbamothioylamino]phenyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)Nc1cccc(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of N-[3-[(2,2-diphenylacetyl)carbamothioylamino]phenyl]-2,2-dimethylpropanamide?
The InChIKey is SAQBYNWJMFYFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2S/c1-26(2,3)24(31)27-20-15-10-16-21(17-20)28-25(32)29-23(30)22(18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-17,22H,1-3H3,(H,27,31)(H2,28,29,30,32).
What are the key properties of N-[3-[(2,2-diphenylacetyl)carbamothioylamino]phenyl]-2,2-dimethylpropanamide?
N-[3-[(2,2-diphenylacetyl)carbamothioylamino]phenyl]-2,2-dimethylpropanamide has a molecular weight of 445.59 g/mol, XLogP of 5.32, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2,2-diphenylacetyl)carbamothioylamino]phenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 17204695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).