N-[4-(phenylcarbamothioylamino)phenyl]acetamide

C15H15N3OS — CID 680802

IUPACN-[4-(phenylcarbamothioylamino)phenyl]acetamide
SMILESCC(=O)Nc1ccc(NC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C15H15N3OS/c1-11(19)16-13-7-9-14(10-8-13)18-15(20)17-12-5-3-2-4-6-12/h2-10H,1H3,(H,16,19)(H2,17,18,20)
InChIKeyBHHCZUMCEGEZIU-UHFFFAOYSA-N
MW285.37 g/mol
LogP3.45
Rot. Bonds3

About N-[4-(phenylcarbamothioylamino)phenyl]acetamide

N-[4-(phenylcarbamothioylamino)phenyl]acetamide (PubChem CID 680802) has the molecular formula C15H15N3OS and a molecular weight of 285.37 g/mol. Its IUPAC name is N-[4-(phenylcarbamothioylamino)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-(phenylcarbamothioylamino)phenyl]acetamide
PubChem CID680802
Molecular FormulaC15H15N3OS
Molecular Weight285.37 g/mol
Exact Mass285.09
IUPAC NameN-[4-(phenylcarbamothioylamino)phenyl]acetamide
SMILESCC(=O)Nc1ccc(NC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C15H15N3OS/c1-11(19)16-13-7-9-14(10-8-13)18-15(20)17-12-5-3-2-4-6-12/h2-10H,1H3,(H,16,19)(H2,17,18,20)
InChIKeyBHHCZUMCEGEZIU-UHFFFAOYSA-N
XLogP3.45
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 53.45
H-Bond Donors ≤ 53
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-[4-(phenylcarbamothioylamino)phenyl]acetamide?
The IUPAC name of N-[4-(phenylcarbamothioylamino)phenyl]acetamide (CID 680802) is N-[4-(phenylcarbamothioylamino)phenyl]acetamide.
What is the SMILES notation for N-[4-(phenylcarbamothioylamino)phenyl]acetamide?
The canonical SMILES for N-[4-(phenylcarbamothioylamino)phenyl]acetamide is CC(=O)Nc1ccc(NC(=S)Nc2ccccc2)cc1.
What is the InChIKey of N-[4-(phenylcarbamothioylamino)phenyl]acetamide?
The InChIKey is BHHCZUMCEGEZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3OS/c1-11(19)16-13-7-9-14(10-8-13)18-15(20)17-12-5-3-2-4-6-12/h2-10H,1H3,(H,16,19)(H2,17,18,20).
What are the key properties of N-[4-(phenylcarbamothioylamino)phenyl]acetamide?
N-[4-(phenylcarbamothioylamino)phenyl]acetamide has a molecular weight of 285.37 g/mol, XLogP of 3.45, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(phenylcarbamothioylamino)phenyl]acetamide is sourced from PubChem (CID 680802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).