methyl N-(benzylideneamino)-N'-methyl-N-(2-phenylacetyl)carbamimidothioate

C18H19N3OS — CID 70512247

IUPACmethyl N-(benzylideneamino)-N'-methyl-N-(2-phenylacetyl)carbamimidothioate
SMILESC/N=C(\SC)N(N=Cc1ccccc1)C(=O)Cc1ccccc1
InChIInChI=1S/C18H19N3OS/c1-19-18(23-2)21(20-14-16-11-7-4-8-12-16)17(22)13-15-9-5-3-6-10-15/h3-12,14H,13H2,1-2H3/b19-18-,20-14?
InChIKeyXAUQCBQDYUYHDN-BVZGNOLBSA-N
MW325.44 g/mol
LogP3.44
Rot. Bonds4

About methyl N-(benzylideneamino)-N'-methyl-N-(2-phenylacetyl)carbamimidothioate

methyl N-(benzylideneamino)-N'-methyl-N-(2-phenylacetyl)carbamimidothioate (PubChem CID 70512247) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is methyl N-(benzylideneamino)-N'-methyl-N-(2-phenylacetyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-(benzylideneamino)-N'-methyl-N-(2-phenylacetyl)carbamimidothioate
PubChem CID70512247
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC Namemethyl N-(benzylideneamino)-N'-methyl-N-(2-phenylacetyl)carbamimidothioate
SMILESC/N=C(\SC)N(N=Cc1ccccc1)C(=O)Cc1ccccc1
InChIInChI=1S/C18H19N3OS/c1-19-18(23-2)21(20-14-16-11-7-4-8-12-16)17(22)13-15-9-5-3-6-10-15/h3-12,14H,13H2,1-2H3/b19-18-,20-14?
InChIKeyXAUQCBQDYUYHDN-BVZGNOLBSA-N
XLogP3.44
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(benzylideneamino)-N-(methylcarbamothioyl)-2-phenylacetamide
CID 88723140
1-benzyl-1-(benzylideneamino)urea
CID 71443494
N,2-diphenyl-N-(2-phenylacetyl)acetamide
CID 23298384
[tert-butyl-(2-phenylacetyl)amino] acetate
CID 11776828
2-methyl-2-[methyl-(2-phenylacetyl)amino]propanoic acid
CID 62818448
N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-2-phenylacetamide
CID 5404499
tert-butyl 2-[(benzylideneamino)-methylamino]acetate
CID 171137612
(2-methyl-3-phenylprop-1-enyl)benzene
CID 15841501
N'-acetyl-N,N'-dimethyl-2-phenylacetohydrazide
CID 15121331
2-methyl-2-(3-phenylprop-1-en-2-yl)propanedioic acid
CID 11948255
2-(benzylideneamino)-3-phenylpropanoic acid
CID 12560761
N-[[4-[[benzyl(trimethylsilyl)hydrazinylidene]methyl]phenyl]methylideneamino]-1-phenyl-N-trimethylsilylmethanamine
CID 123927156

Frequently Asked Questions

What is the IUPAC name of methyl N-(benzylideneamino)-N'-methyl-N-(2-phenylacetyl)carbamimidothioate?
The IUPAC name of methyl N-(benzylideneamino)-N'-methyl-N-(2-phenylacetyl)carbamimidothioate (CID 70512247) is methyl N-(benzylideneamino)-N'-methyl-N-(2-phenylacetyl)carbamimidothioate.
What is the SMILES notation for methyl N-(benzylideneamino)-N'-methyl-N-(2-phenylacetyl)carbamimidothioate?
The canonical SMILES for methyl N-(benzylideneamino)-N'-methyl-N-(2-phenylacetyl)carbamimidothioate is C/N=C(\SC)N(N=Cc1ccccc1)C(=O)Cc1ccccc1.
What is the InChIKey of methyl N-(benzylideneamino)-N'-methyl-N-(2-phenylacetyl)carbamimidothioate?
The InChIKey is XAUQCBQDYUYHDN-BVZGNOLBSA-N. The full InChI is InChI=1S/C18H19N3OS/c1-19-18(23-2)21(20-14-16-11-7-4-8-12-16)17(22)13-15-9-5-3-6-10-15/h3-12,14H,13H2,1-2H3/b19-18-,20-14?.
What are the key properties of methyl N-(benzylideneamino)-N'-methyl-N-(2-phenylacetyl)carbamimidothioate?
methyl N-(benzylideneamino)-N'-methyl-N-(2-phenylacetyl)carbamimidothioate has a molecular weight of 325.44 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(benzylideneamino)-N'-methyl-N-(2-phenylacetyl)carbamimidothioate is sourced from PubChem (CID 70512247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).