N-[acetamido-(2-carbamothioylphenyl)methyl]acetamide

C12H15N3O2S — CID 57145560

IUPACN-[acetamido-(2-carbamothioylphenyl)methyl]acetamide
SMILESCC(=O)NC(NC(C)=O)c1ccccc1C(N)=S
InChIInChI=1S/C12H15N3O2S/c1-7(16)14-12(15-8(2)17)10-6-4-3-5-9(10)11(13)18/h3-6,12H,1-2H3,(H2,13,18)(H,14,16)(H,15,17)
InChIKeyBDNQQFRGBGKDEH-UHFFFAOYSA-N
MW265.34 g/mol
LogP0.59
Rot. Bonds4

About N-[acetamido-(2-carbamothioylphenyl)methyl]acetamide

N-[acetamido-(2-carbamothioylphenyl)methyl]acetamide (PubChem CID 57145560) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is N-[acetamido-(2-carbamothioylphenyl)methyl]acetamide.

Molecular Properties

Compound NameN-[acetamido-(2-carbamothioylphenyl)methyl]acetamide
PubChem CID57145560
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC NameN-[acetamido-(2-carbamothioylphenyl)methyl]acetamide
SMILESCC(=O)NC(NC(C)=O)c1ccccc1C(N)=S
InChIInChI=1S/C12H15N3O2S/c1-7(16)14-12(15-8(2)17)10-6-4-3-5-9(10)11(13)18/h3-6,12H,1-2H3,(H2,13,18)(H,14,16)(H,15,17)
InChIKeyBDNQQFRGBGKDEH-UHFFFAOYSA-N
XLogP0.59
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[acetamido-(2-carbamothioylphenyl)methyl]acetamide?
The IUPAC name of N-[acetamido-(2-carbamothioylphenyl)methyl]acetamide (CID 57145560) is N-[acetamido-(2-carbamothioylphenyl)methyl]acetamide.
What is the SMILES notation for N-[acetamido-(2-carbamothioylphenyl)methyl]acetamide?
The canonical SMILES for N-[acetamido-(2-carbamothioylphenyl)methyl]acetamide is CC(=O)NC(NC(C)=O)c1ccccc1C(N)=S.
What is the InChIKey of N-[acetamido-(2-carbamothioylphenyl)methyl]acetamide?
The InChIKey is BDNQQFRGBGKDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-7(16)14-12(15-8(2)17)10-6-4-3-5-9(10)11(13)18/h3-6,12H,1-2H3,(H2,13,18)(H,14,16)(H,15,17).
What are the key properties of N-[acetamido-(2-carbamothioylphenyl)methyl]acetamide?
N-[acetamido-(2-carbamothioylphenyl)methyl]acetamide has a molecular weight of 265.34 g/mol, XLogP of 0.59, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[acetamido-(2-carbamothioylphenyl)methyl]acetamide is sourced from PubChem (CID 57145560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).