2-acetamido-N-benzyl-2-(phenylcarbamothioylamino)acetamide

C18H20N4O2S — CID 10021177

IUPAC2-acetamido-N-benzyl-2-(phenylcarbamothioylamino)acetamide
SMILESCC(=O)NC(NC(=S)Nc1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C18H20N4O2S/c1-13(23)20-16(17(24)19-12-14-8-4-2-5-9-14)22-18(25)21-15-10-6-3-7-11-15/h2-11,16H,12H2,1H3,(H,19,24)(H,20,23)(H2,21,22,25)
InChIKeyROMMIKCAWQKPCB-UHFFFAOYSA-N
MW356.45 g/mol
LogP1.75
Rot. Bonds6

About 2-acetamido-N-benzyl-2-(phenylcarbamothioylamino)acetamide

2-acetamido-N-benzyl-2-(phenylcarbamothioylamino)acetamide (PubChem CID 10021177) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is 2-acetamido-N-benzyl-2-(phenylcarbamothioylamino)acetamide.

Molecular Properties

Compound Name2-acetamido-N-benzyl-2-(phenylcarbamothioylamino)acetamide
PubChem CID10021177
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Name2-acetamido-N-benzyl-2-(phenylcarbamothioylamino)acetamide
SMILESCC(=O)NC(NC(=S)Nc1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C18H20N4O2S/c1-13(23)20-16(17(24)19-12-14-8-4-2-5-9-14)22-18(25)21-15-10-6-3-7-11-15/h2-11,16H,12H2,1H3,(H,19,24)(H,20,23)(H2,21,22,25)
InChIKeyROMMIKCAWQKPCB-UHFFFAOYSA-N
XLogP1.75
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 51.75
H-Bond Donors ≤ 54
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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Related Compounds

2-acetamido-N-benzyl-2-(hydroxyamino)acetamide
CID 14860703
(2S)-N-benzyl-3,3-dimethyl-2-(phenylcarbamothioylamino)butanamide
CID 102278044
(2S)-2-acetamido-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]propanamide
CID 167024593
1-(3-acetylphenyl)-3-benzylthiourea
CID 839523
1-[1-[2-(benzylcarbamothioyl)hydrazinyl]-1-oxopropan-2-yl]-3-phenylurea
CID 55350809
(2R)-2-acetamido-N-benzyl-3,3-dimethylbutanamide
CID 53364150
(2R)-2-acetamido-N-benzyl-2-(1H-pyrrol-2-yl)acetamide
CID 54513185
1-[4-[(benzylcarbamothioylamino)methyl]phenyl]-3-propan-2-ylurea
CID 43077296
N-(cyanomethyl)-3-phenyl-2-(phenylcarbamothioylamino)propanamide
CID 11724702
[(2R,3S)-3-acetyloxy-1,4-bis(benzylamino)-1,4-dioxobutan-2-yl] acetate
CID 7232226
3-[[(2-acetamido-3-methylbutanoyl)amino]methyl]-N-phenylbenzamide
CID 46466222
(2R)-2-acetamido-N-benzyl-3-(trideuteriomethoxy)propanamide
CID 45110082

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-benzyl-2-(phenylcarbamothioylamino)acetamide?
The IUPAC name of 2-acetamido-N-benzyl-2-(phenylcarbamothioylamino)acetamide (CID 10021177) is 2-acetamido-N-benzyl-2-(phenylcarbamothioylamino)acetamide.
What is the SMILES notation for 2-acetamido-N-benzyl-2-(phenylcarbamothioylamino)acetamide?
The canonical SMILES for 2-acetamido-N-benzyl-2-(phenylcarbamothioylamino)acetamide is CC(=O)NC(NC(=S)Nc1ccccc1)C(=O)NCc1ccccc1.
What is the InChIKey of 2-acetamido-N-benzyl-2-(phenylcarbamothioylamino)acetamide?
The InChIKey is ROMMIKCAWQKPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-13(23)20-16(17(24)19-12-14-8-4-2-5-9-14)22-18(25)21-15-10-6-3-7-11-15/h2-11,16H,12H2,1H3,(H,19,24)(H,20,23)(H2,21,22,25).
What are the key properties of 2-acetamido-N-benzyl-2-(phenylcarbamothioylamino)acetamide?
2-acetamido-N-benzyl-2-(phenylcarbamothioylamino)acetamide has a molecular weight of 356.45 g/mol, XLogP of 1.75, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-benzyl-2-(phenylcarbamothioylamino)acetamide is sourced from PubChem (CID 10021177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).