N-methyl-N-[4-(naphthalen-1-ylcarbamothioylamino)phenyl]acetamide

C20H19N3OS — CID 971844

IUPACN-methyl-N-[4-(naphthalen-1-ylcarbamothioylamino)phenyl]acetamide
SMILESCC(=O)N(C)c1ccc(NC(=S)Nc2cccc3ccccc23)cc1
InChIInChI=1S/C20H19N3OS/c1-14(24)23(2)17-12-10-16(11-13-17)21-20(25)22-19-9-5-7-15-6-3-4-8-18(15)19/h3-13H,1-2H3,(H2,21,22,25)
InChIKeyRPQMBUCXABSYHC-UHFFFAOYSA-N
MW349.46 g/mol
LogP4.63
Rot. Bonds3

About N-methyl-N-[4-(naphthalen-1-ylcarbamothioylamino)phenyl]acetamide

N-methyl-N-[4-(naphthalen-1-ylcarbamothioylamino)phenyl]acetamide (PubChem CID 971844) has the molecular formula C20H19N3OS and a molecular weight of 349.46 g/mol. Its IUPAC name is N-methyl-N-[4-(naphthalen-1-ylcarbamothioylamino)phenyl]acetamide.

Molecular Properties

Compound NameN-methyl-N-[4-(naphthalen-1-ylcarbamothioylamino)phenyl]acetamide
PubChem CID971844
Molecular FormulaC20H19N3OS
Molecular Weight349.46 g/mol
Exact Mass349.12
IUPAC NameN-methyl-N-[4-(naphthalen-1-ylcarbamothioylamino)phenyl]acetamide
SMILESCC(=O)N(C)c1ccc(NC(=S)Nc2cccc3ccccc23)cc1
InChIInChI=1S/C20H19N3OS/c1-14(24)23(2)17-12-10-16(11-13-17)21-20(25)22-19-9-5-7-15-6-3-4-8-18(15)19/h3-13H,1-2H3,(H2,21,22,25)
InChIKeyRPQMBUCXABSYHC-UHFFFAOYSA-N
XLogP4.63
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-methyl-N-[4-(naphthalen-1-ylcarbamothioylamino)phenyl]acetamide?
The IUPAC name of N-methyl-N-[4-(naphthalen-1-ylcarbamothioylamino)phenyl]acetamide (CID 971844) is N-methyl-N-[4-(naphthalen-1-ylcarbamothioylamino)phenyl]acetamide.
What is the SMILES notation for N-methyl-N-[4-(naphthalen-1-ylcarbamothioylamino)phenyl]acetamide?
The canonical SMILES for N-methyl-N-[4-(naphthalen-1-ylcarbamothioylamino)phenyl]acetamide is CC(=O)N(C)c1ccc(NC(=S)Nc2cccc3ccccc23)cc1.
What is the InChIKey of N-methyl-N-[4-(naphthalen-1-ylcarbamothioylamino)phenyl]acetamide?
The InChIKey is RPQMBUCXABSYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3OS/c1-14(24)23(2)17-12-10-16(11-13-17)21-20(25)22-19-9-5-7-15-6-3-4-8-18(15)19/h3-13H,1-2H3,(H2,21,22,25).
What are the key properties of N-methyl-N-[4-(naphthalen-1-ylcarbamothioylamino)phenyl]acetamide?
N-methyl-N-[4-(naphthalen-1-ylcarbamothioylamino)phenyl]acetamide has a molecular weight of 349.46 g/mol, XLogP of 4.63, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[4-(naphthalen-1-ylcarbamothioylamino)phenyl]acetamide is sourced from PubChem (CID 971844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).