N-(benzylideneamino)-N-(methylcarbamothioyl)-2-phenylacetamide

C17H17N3OS — CID 88723140

IUPACN-(benzylideneamino)-N-(methylcarbamothioyl)-2-phenylacetamide
SMILESCNC(=S)N(N=Cc1ccccc1)C(=O)Cc1ccccc1
InChIInChI=1S/C17H17N3OS/c1-18-17(22)20(19-13-15-10-6-3-7-11-15)16(21)12-14-8-4-2-5-9-14/h2-11,13H,12H2,1H3,(H,18,22)
InChIKeyYOPRYDIIHRXMAH-UHFFFAOYSA-N
MW311.41 g/mol
LogP2.60
Rot. Bonds4

About N-(benzylideneamino)-N-(methylcarbamothioyl)-2-phenylacetamide

N-(benzylideneamino)-N-(methylcarbamothioyl)-2-phenylacetamide (PubChem CID 88723140) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is N-(benzylideneamino)-N-(methylcarbamothioyl)-2-phenylacetamide.

Molecular Properties

Compound NameN-(benzylideneamino)-N-(methylcarbamothioyl)-2-phenylacetamide
PubChem CID88723140
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC NameN-(benzylideneamino)-N-(methylcarbamothioyl)-2-phenylacetamide
SMILESCNC(=S)N(N=Cc1ccccc1)C(=O)Cc1ccccc1
InChIInChI=1S/C17H17N3OS/c1-18-17(22)20(19-13-15-10-6-3-7-11-15)16(21)12-14-8-4-2-5-9-14/h2-11,13H,12H2,1H3,(H,18,22)
InChIKeyYOPRYDIIHRXMAH-UHFFFAOYSA-N
XLogP2.60
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl N-(benzylideneamino)-N'-methyl-N-(2-phenylacetyl)carbamimidothioate
CID 70512247
1-benzyl-1-(benzylideneamino)urea
CID 71443494
[2-[[(benzylideneamino)-methylcarbamothioyl]amino]-2-oxoethyl] acetate
CID 86740261
N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-2-phenylacetamide
CID 5404499
N'-acetyl-N,N'-dimethyl-2-phenylacetohydrazide
CID 15121331
N-[(benzylideneamino)-phenylcarbamothioyl]benzamide
CID 71388235
1-(benzylideneamino)-1,3-dimethoxythiourea
CID 174852126
N-methyl-N-[2-(methylamino)ethyl]-2-phenylacetamide
CID 23084464
3-benzyl-1-methyl-1-[(Z)-(3-methylphenyl)methylideneamino]thiourea
CID 9174519
N,2-diphenyl-N-(2-phenylacetyl)acetamide
CID 23298384
N-[(Z)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-2-phenylacetamide
CID 110515251
3-[(E)-benzylideneamino]-1,1-dimethylthiourea
CID 13297422

Frequently Asked Questions

What is the IUPAC name of N-(benzylideneamino)-N-(methylcarbamothioyl)-2-phenylacetamide?
The IUPAC name of N-(benzylideneamino)-N-(methylcarbamothioyl)-2-phenylacetamide (CID 88723140) is N-(benzylideneamino)-N-(methylcarbamothioyl)-2-phenylacetamide.
What is the SMILES notation for N-(benzylideneamino)-N-(methylcarbamothioyl)-2-phenylacetamide?
The canonical SMILES for N-(benzylideneamino)-N-(methylcarbamothioyl)-2-phenylacetamide is CNC(=S)N(N=Cc1ccccc1)C(=O)Cc1ccccc1.
What is the InChIKey of N-(benzylideneamino)-N-(methylcarbamothioyl)-2-phenylacetamide?
The InChIKey is YOPRYDIIHRXMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-18-17(22)20(19-13-15-10-6-3-7-11-15)16(21)12-14-8-4-2-5-9-14/h2-11,13H,12H2,1H3,(H,18,22).
What are the key properties of N-(benzylideneamino)-N-(methylcarbamothioyl)-2-phenylacetamide?
N-(benzylideneamino)-N-(methylcarbamothioyl)-2-phenylacetamide has a molecular weight of 311.41 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzylideneamino)-N-(methylcarbamothioyl)-2-phenylacetamide is sourced from PubChem (CID 88723140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).