N-[4-[[3-chloro-4-[methyl(2-methylpropyl)amino]phenyl]carbamothioylamino]phenyl]acetamide

C20H25ClN4OS — CID 15954826

IUPACN-[4-[[3-chloro-4-[methyl(2-methylpropyl)amino]phenyl]carbamothioylamino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(NC(=S)Nc2ccc(N(C)CC(C)C)c(Cl)c2)cc1
InChIInChI=1S/C20H25ClN4OS/c1-13(2)12-25(4)19-10-9-17(11-18(19)21)24-20(27)23-16-7-5-15(6-8-16)22-14(3)26/h5-11,13H,12H2,1-4H3,(H,22,26)(H2,23,24,27)
InChIKeyLJLKEZNGPHGUJT-UHFFFAOYSA-N
MW404.97 g/mol
LogP5.20
Rot. Bonds6

About N-[4-[[3-chloro-4-[methyl(2-methylpropyl)amino]phenyl]carbamothioylamino]phenyl]acetamide

N-[4-[[3-chloro-4-[methyl(2-methylpropyl)amino]phenyl]carbamothioylamino]phenyl]acetamide (PubChem CID 15954826) has the molecular formula C20H25ClN4OS and a molecular weight of 404.97 g/mol. Its IUPAC name is N-[4-[[3-chloro-4-[methyl(2-methylpropyl)amino]phenyl]carbamothioylamino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[3-chloro-4-[methyl(2-methylpropyl)amino]phenyl]carbamothioylamino]phenyl]acetamide
PubChem CID15954826
Molecular FormulaC20H25ClN4OS
Molecular Weight404.97 g/mol
Exact Mass404.14
IUPAC NameN-[4-[[3-chloro-4-[methyl(2-methylpropyl)amino]phenyl]carbamothioylamino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(NC(=S)Nc2ccc(N(C)CC(C)C)c(Cl)c2)cc1
InChIInChI=1S/C20H25ClN4OS/c1-13(2)12-25(4)19-10-9-17(11-18(19)21)24-20(27)23-16-7-5-15(6-8-16)22-14(3)26/h5-11,13H,12H2,1-4H3,(H,22,26)(H2,23,24,27)
InChIKeyLJLKEZNGPHGUJT-UHFFFAOYSA-N
XLogP5.20
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.97
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-chloro-4-[methyl(2-methylpropyl)amino]phenyl]carbamothioylamino]phenyl]acetamide?
The IUPAC name of N-[4-[[3-chloro-4-[methyl(2-methylpropyl)amino]phenyl]carbamothioylamino]phenyl]acetamide (CID 15954826) is N-[4-[[3-chloro-4-[methyl(2-methylpropyl)amino]phenyl]carbamothioylamino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[3-chloro-4-[methyl(2-methylpropyl)amino]phenyl]carbamothioylamino]phenyl]acetamide?
The canonical SMILES for N-[4-[[3-chloro-4-[methyl(2-methylpropyl)amino]phenyl]carbamothioylamino]phenyl]acetamide is CC(=O)Nc1ccc(NC(=S)Nc2ccc(N(C)CC(C)C)c(Cl)c2)cc1.
What is the InChIKey of N-[4-[[3-chloro-4-[methyl(2-methylpropyl)amino]phenyl]carbamothioylamino]phenyl]acetamide?
The InChIKey is LJLKEZNGPHGUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4OS/c1-13(2)12-25(4)19-10-9-17(11-18(19)21)24-20(27)23-16-7-5-15(6-8-16)22-14(3)26/h5-11,13H,12H2,1-4H3,(H,22,26)(H2,23,24,27).
What are the key properties of N-[4-[[3-chloro-4-[methyl(2-methylpropyl)amino]phenyl]carbamothioylamino]phenyl]acetamide?
N-[4-[[3-chloro-4-[methyl(2-methylpropyl)amino]phenyl]carbamothioylamino]phenyl]acetamide has a molecular weight of 404.97 g/mol, XLogP of 5.20, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-chloro-4-[methyl(2-methylpropyl)amino]phenyl]carbamothioylamino]phenyl]acetamide is sourced from PubChem (CID 15954826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).