2-[[benzyl-[(Z)-C-methyl-N-(methylideneamino)carbonimidoyl]amino]methylsulfanyl]acetic acid

C13H17N3O2S — CID 143955180

IUPAC2-[[benzyl-[(Z)-C-methyl-N-(methylideneamino)carbonimidoyl]amino]methylsulfanyl]acetic acid
SMILESC=N/N=C(/C)N(CSCC(=O)O)Cc1ccccc1
InChIInChI=1S/C13H17N3O2S/c1-11(15-14-2)16(10-19-9-13(17)18)8-12-6-4-3-5-7-12/h3-7H,2,8-10H2,1H3,(H,17,18)/b15-11-
InChIKeyFOONDNLBFAFWKF-PTNGSMBKSA-N
MW279.37 g/mol
LogP2.30
Rot. Bonds7

About 2-[[benzyl-[(Z)-C-methyl-N-(methylideneamino)carbonimidoyl]amino]methylsulfanyl]acetic acid

2-[[benzyl-[(Z)-C-methyl-N-(methylideneamino)carbonimidoyl]amino]methylsulfanyl]acetic acid (PubChem CID 143955180) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 2-[[benzyl-[(Z)-C-methyl-N-(methylideneamino)carbonimidoyl]amino]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[benzyl-[(Z)-C-methyl-N-(methylideneamino)carbonimidoyl]amino]methylsulfanyl]acetic acid
PubChem CID143955180
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name2-[[benzyl-[(Z)-C-methyl-N-(methylideneamino)carbonimidoyl]amino]methylsulfanyl]acetic acid
SMILESC=N/N=C(/C)N(CSCC(=O)O)Cc1ccccc1
InChIInChI=1S/C13H17N3O2S/c1-11(15-14-2)16(10-19-9-13(17)18)8-12-6-4-3-5-7-12/h3-7H,2,8-10H2,1H3,(H,17,18)/b15-11-
InChIKeyFOONDNLBFAFWKF-PTNGSMBKSA-N
XLogP2.30
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-[2-[acetyl(benzyl)amino]ethyl]-N-benzylacetamide
CID 562449
lithium N,N-dibenzylcarbamoselenoate
CID 102135348
benzyl(methoxymethyl)carbamic acid
CID 67355531
N,N'-dibenzyl-N,N'-diethyloxamide
CID 3417048
3-[benzyl-(2-methylsulfanylacetyl)amino]propanoic acid
CID 45343218
4-[acetyl(benzyl)amino]butanoic acid
CID 92930357
CID 101349022
CID 101349022
2-(2-aminoethylsulfanyl)-N-benzyl-N-ethylacetamide
CID 43249408
propyl N-benzyl-N-methyl-N'-(methylideneamino)carbamimidothioate
CID 142573388
(111C)methyl N,N-dibenzylcarbamate
CID 10106358
2-[2-[3-aminopropyl(benzyl)amino]-2-oxoethyl]sulfanylacetamide
CID 120649057
benzyl(ethenyl)carbamic acid
CID 22377754

Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl-[(Z)-C-methyl-N-(methylideneamino)carbonimidoyl]amino]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[benzyl-[(Z)-C-methyl-N-(methylideneamino)carbonimidoyl]amino]methylsulfanyl]acetic acid (CID 143955180) is 2-[[benzyl-[(Z)-C-methyl-N-(methylideneamino)carbonimidoyl]amino]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[benzyl-[(Z)-C-methyl-N-(methylideneamino)carbonimidoyl]amino]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[benzyl-[(Z)-C-methyl-N-(methylideneamino)carbonimidoyl]amino]methylsulfanyl]acetic acid is C=N/N=C(/C)N(CSCC(=O)O)Cc1ccccc1.
What is the InChIKey of 2-[[benzyl-[(Z)-C-methyl-N-(methylideneamino)carbonimidoyl]amino]methylsulfanyl]acetic acid?
The InChIKey is FOONDNLBFAFWKF-PTNGSMBKSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-11(15-14-2)16(10-19-9-13(17)18)8-12-6-4-3-5-7-12/h3-7H,2,8-10H2,1H3,(H,17,18)/b15-11-.
What are the key properties of 2-[[benzyl-[(Z)-C-methyl-N-(methylideneamino)carbonimidoyl]amino]methylsulfanyl]acetic acid?
2-[[benzyl-[(Z)-C-methyl-N-(methylideneamino)carbonimidoyl]amino]methylsulfanyl]acetic acid has a molecular weight of 279.37 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl-[(Z)-C-methyl-N-(methylideneamino)carbonimidoyl]amino]methylsulfanyl]acetic acid is sourced from PubChem (CID 143955180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).