tert-butyl 2-[(4-isothiocyanatophenyl)methylamino]acetate

C14H18N2O2S — CID 139977488

IUPACtert-butyl 2-[(4-isothiocyanatophenyl)methylamino]acetate
SMILESCC(C)(C)OC(=O)CNCc1ccc(N=C=S)cc1
InChIInChI=1S/C14H18N2O2S/c1-14(2,3)18-13(17)9-15-8-11-4-6-12(7-5-11)16-10-19/h4-7,15H,8-9H2,1-3H3
InChIKeyMTIHBACXKWTSJJ-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.85
Rot. Bonds5

About tert-butyl 2-[(4-isothiocyanatophenyl)methylamino]acetate

tert-butyl 2-[(4-isothiocyanatophenyl)methylamino]acetate (PubChem CID 139977488) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is tert-butyl 2-[(4-isothiocyanatophenyl)methylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4-isothiocyanatophenyl)methylamino]acetate
PubChem CID139977488
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Nametert-butyl 2-[(4-isothiocyanatophenyl)methylamino]acetate
SMILESCC(C)(C)OC(=O)CNCc1ccc(N=C=S)cc1
InChIInChI=1S/C14H18N2O2S/c1-14(2,3)18-13(17)9-15-8-11-4-6-12(7-5-11)16-10-19/h4-7,15H,8-9H2,1-3H3
InChIKeyMTIHBACXKWTSJJ-UHFFFAOYSA-N
XLogP2.85
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(4-isothiocyanatophenyl)methylamino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-[[4-(methoxymethyl)phenyl]methylamino]acetate
CID 112731298
tert-butyl 2-[[4-(trifluoromethoxy)phenyl]methylamino]acetate
CID 112725551
tert-butyl 2-[[4-(methylcarbamoyl)phenyl]methylamino]acetate
CID 112731305
tert-butyl 2-[(4-butylphenyl)methylamino]acetate
CID 68600111
tert-butyl 2-[(4-phenylmethoxyphenyl)methylamino]acetate
CID 54470705
tert-butyl 2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]acetate
CID 69158393
tert-butyl 2-[(6-methyl-3-pyridinyl)methylamino]acetate
CID 55137911
tert-butyl 2-[[4-(2-methylsulfonyloxyethyl)phenyl]methylamino]acetate
CID 87200033
tert-butyl 2-[(3-chloro-4-methylphenyl)methylamino]acetate
CID 106817005
tert-butyl 2-[(3-bromo-4-fluorophenyl)methylamino]acetate
CID 78994243
tert-butyl 2-[(3-hydroxy-4-methoxyphenyl)methylamino]acetate
CID 79003996
5-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]furan-2-carboxylic acid
CID 81462245

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-isothiocyanatophenyl)methylamino]acetate?
The IUPAC name of tert-butyl 2-[(4-isothiocyanatophenyl)methylamino]acetate (CID 139977488) is tert-butyl 2-[(4-isothiocyanatophenyl)methylamino]acetate.
What is the SMILES notation for tert-butyl 2-[(4-isothiocyanatophenyl)methylamino]acetate?
The canonical SMILES for tert-butyl 2-[(4-isothiocyanatophenyl)methylamino]acetate is CC(C)(C)OC(=O)CNCc1ccc(N=C=S)cc1.
What is the InChIKey of tert-butyl 2-[(4-isothiocyanatophenyl)methylamino]acetate?
The InChIKey is MTIHBACXKWTSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-14(2,3)18-13(17)9-15-8-11-4-6-12(7-5-11)16-10-19/h4-7,15H,8-9H2,1-3H3.
What are the key properties of tert-butyl 2-[(4-isothiocyanatophenyl)methylamino]acetate?
tert-butyl 2-[(4-isothiocyanatophenyl)methylamino]acetate has a molecular weight of 278.38 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-isothiocyanatophenyl)methylamino]acetate is sourced from PubChem (CID 139977488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).