N-[[2-[bis[4-(dimethylamino)phenyl]methyl]-4-methylphenyl]carbamothioyl]-2-methylpropanamide

C29H36N4OS — CID 57069002

IUPACN-[[2-[bis[4-(dimethylamino)phenyl]methyl]-4-methylphenyl]carbamothioyl]-2-methylpropanamide
SMILESCc1ccc(NC(=S)NC(=O)C(C)C)c(C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)c1
InChIInChI=1S/C29H36N4OS/c1-19(2)28(34)31-29(35)30-26-17-8-20(3)18-25(26)27(21-9-13-23(14-10-21)32(4)5)22-11-15-24(16-12-22)33(6)7/h8-19,27H,1-7H3,(H2,30,31,34,35)
InChIKeyLQEUBYPUTDVUQD-UHFFFAOYSA-N
MW488.70 g/mol
LogP5.78
Rot. Bonds7

About N-[[2-[bis[4-(dimethylamino)phenyl]methyl]-4-methylphenyl]carbamothioyl]-2-methylpropanamide

N-[[2-[bis[4-(dimethylamino)phenyl]methyl]-4-methylphenyl]carbamothioyl]-2-methylpropanamide (PubChem CID 57069002) has the molecular formula C29H36N4OS and a molecular weight of 488.70 g/mol. Its IUPAC name is N-[[2-[bis[4-(dimethylamino)phenyl]methyl]-4-methylphenyl]carbamothioyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[2-[bis[4-(dimethylamino)phenyl]methyl]-4-methylphenyl]carbamothioyl]-2-methylpropanamide
PubChem CID57069002
Molecular FormulaC29H36N4OS
Molecular Weight488.70 g/mol
Exact Mass488.26
IUPAC NameN-[[2-[bis[4-(dimethylamino)phenyl]methyl]-4-methylphenyl]carbamothioyl]-2-methylpropanamide
SMILESCc1ccc(NC(=S)NC(=O)C(C)C)c(C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)c1
InChIInChI=1S/C29H36N4OS/c1-19(2)28(34)31-29(35)30-26-17-8-20(3)18-25(26)27(21-9-13-23(14-10-21)32(4)5)22-11-15-24(16-12-22)33(6)7/h8-19,27H,1-7H3,(H2,30,31,34,35)
InChIKeyLQEUBYPUTDVUQD-UHFFFAOYSA-N
XLogP5.78
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.70
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[bis[4-(dimethylamino)phenyl]methyl]-4-methylphenyl]carbamothioyl]-2-methylpropanamide?
The IUPAC name of N-[[2-[bis[4-(dimethylamino)phenyl]methyl]-4-methylphenyl]carbamothioyl]-2-methylpropanamide (CID 57069002) is N-[[2-[bis[4-(dimethylamino)phenyl]methyl]-4-methylphenyl]carbamothioyl]-2-methylpropanamide.
What is the SMILES notation for N-[[2-[bis[4-(dimethylamino)phenyl]methyl]-4-methylphenyl]carbamothioyl]-2-methylpropanamide?
The canonical SMILES for N-[[2-[bis[4-(dimethylamino)phenyl]methyl]-4-methylphenyl]carbamothioyl]-2-methylpropanamide is Cc1ccc(NC(=S)NC(=O)C(C)C)c(C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)c1.
What is the InChIKey of N-[[2-[bis[4-(dimethylamino)phenyl]methyl]-4-methylphenyl]carbamothioyl]-2-methylpropanamide?
The InChIKey is LQEUBYPUTDVUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4OS/c1-19(2)28(34)31-29(35)30-26-17-8-20(3)18-25(26)27(21-9-13-23(14-10-21)32(4)5)22-11-15-24(16-12-22)33(6)7/h8-19,27H,1-7H3,(H2,30,31,34,35).
What are the key properties of N-[[2-[bis[4-(dimethylamino)phenyl]methyl]-4-methylphenyl]carbamothioyl]-2-methylpropanamide?
N-[[2-[bis[4-(dimethylamino)phenyl]methyl]-4-methylphenyl]carbamothioyl]-2-methylpropanamide has a molecular weight of 488.70 g/mol, XLogP of 5.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[bis[4-(dimethylamino)phenyl]methyl]-4-methylphenyl]carbamothioyl]-2-methylpropanamide is sourced from PubChem (CID 57069002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).