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

C25H25N3O2S — CID 1318934

IUPACN-[3-[(2,2-diphenylacetyl)carbamothioylamino]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cccc(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C25H25N3O2S/c1-17(2)23(29)26-20-14-9-15-21(16-20)27-25(31)28-24(30)22(18-10-5-3-6-11-18)19-12-7-4-8-13-19/h3-17,22H,1-2H3,(H,26,29)(H2,27,28,30,31)
InChIKeyVZRANQWCTXAOHD-UHFFFAOYSA-N
MW431.56 g/mol
LogP4.93
Rot. Bonds6

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

N-[3-[(2,2-diphenylacetyl)carbamothioylamino]phenyl]-2-methylpropanamide (PubChem CID 1318934) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is N-[3-[(2,2-diphenylacetyl)carbamothioylamino]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-[(2,2-diphenylacetyl)carbamothioylamino]phenyl]-2-methylpropanamide
PubChem CID1318934
Molecular FormulaC25H25N3O2S
Molecular Weight431.56 g/mol
Exact Mass431.17
IUPAC NameN-[3-[(2,2-diphenylacetyl)carbamothioylamino]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cccc(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C25H25N3O2S/c1-17(2)23(29)26-20-14-9-15-21(16-20)27-25(31)28-24(30)22(18-10-5-3-6-11-18)19-12-7-4-8-13-19/h3-17,22H,1-2H3,(H,26,29)(H2,27,28,30,31)
InChIKeyVZRANQWCTXAOHD-UHFFFAOYSA-N
XLogP4.93
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2,2-diphenylacetyl)carbamothioylamino]phenyl]-2-methylpropanamide?
The IUPAC name of N-[3-[(2,2-diphenylacetyl)carbamothioylamino]phenyl]-2-methylpropanamide (CID 1318934) is N-[3-[(2,2-diphenylacetyl)carbamothioylamino]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[3-[(2,2-diphenylacetyl)carbamothioylamino]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[3-[(2,2-diphenylacetyl)carbamothioylamino]phenyl]-2-methylpropanamide is CC(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-methylpropanamide?
The InChIKey is VZRANQWCTXAOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S/c1-17(2)23(29)26-20-14-9-15-21(16-20)27-25(31)28-24(30)22(18-10-5-3-6-11-18)19-12-7-4-8-13-19/h3-17,22H,1-2H3,(H,26,29)(H2,27,28,30,31).
What are the key properties of N-[3-[(2,2-diphenylacetyl)carbamothioylamino]phenyl]-2-methylpropanamide?
N-[3-[(2,2-diphenylacetyl)carbamothioylamino]phenyl]-2-methylpropanamide has a molecular weight of 431.56 g/mol, XLogP of 4.93, 6 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-methylpropanamide is sourced from PubChem (CID 1318934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).