tert-butyl N-[2-(4-amino-N-methylsulfanylanilino)ethyl]-N-methylcarbamate

C15H25N3O2S — CID 155431664

IUPACtert-butyl N-[2-(4-amino-N-methylsulfanylanilino)ethyl]-N-methylcarbamate
SMILESCSN(CCN(C)C(=O)OC(C)(C)C)c1ccc(N)cc1
InChIInChI=1S/C15H25N3O2S/c1-15(2,3)20-14(19)17(4)10-11-18(21-5)13-8-6-12(16)7-9-13/h6-9H,10-11,16H2,1-5H3
InChIKeyUPMKHQNZWYHNSX-UHFFFAOYSA-N
MW311.45 g/mol
LogP3.22
Rot. Bonds5

About tert-butyl N-[2-(4-amino-N-methylsulfanylanilino)ethyl]-N-methylcarbamate

tert-butyl N-[2-(4-amino-N-methylsulfanylanilino)ethyl]-N-methylcarbamate (PubChem CID 155431664) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is tert-butyl N-[2-(4-amino-N-methylsulfanylanilino)ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-amino-N-methylsulfanylanilino)ethyl]-N-methylcarbamate
PubChem CID155431664
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Nametert-butyl N-[2-(4-amino-N-methylsulfanylanilino)ethyl]-N-methylcarbamate
SMILESCSN(CCN(C)C(=O)OC(C)(C)C)c1ccc(N)cc1
InChIInChI=1S/C15H25N3O2S/c1-15(2,3)20-14(19)17(4)10-11-18(21-5)13-8-6-12(16)7-9-13/h6-9H,10-11,16H2,1-5H3
InChIKeyUPMKHQNZWYHNSX-UHFFFAOYSA-N
XLogP3.22
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-(4-aminophenyl)ethyl]-N-methylcarbamate
CID 10083475
tert-butyl N-[4-[4-[4-amino-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]phenyl]-N-(4-aminophenyl)carbamate
CID 142297581
tert-butyl N-[2-(4-aminophenoxy)ethyl]-N-(4-aminophenyl)carbamate
CID 142449240
tert-butyl N-(4-aminophenyl)-N-(ethoxycarbonylamino)carbamate
CID 68628570
tert-butyl N-[2-[4-(4-aminophenyl)piperidin-1-yl]ethyl]-N-methylcarbamate
CID 59843161
tert-butyl N-[2-[amino-[(E)-4-(4-aminophenyl)sulfinyloct-3-en-3-yl]amino]ethyl]-N-methylcarbamate
CID 142262128
tert-butyl N-[(5-amino-2-iodosulfanylphenyl)methyl]-N-methylcarbamate
CID 89133118
tert-butyl N-(2-aminooxyethyl)-N-methylcarbamate
CID 23398498
tert-butyl N-[(5-amino-2-bromophenyl)methyl]-N-methylcarbamate
CID 59315049
tert-butyl N-[2-[(3,4-dimethylphenoxy)carbonyl-methylamino]ethyl]-N-methylcarbamate
CID 170355765
tert-butyl N-(2-ethylsulfanylethyl)-N-methylcarbamate
CID 175563660
tert-butyl N-[2-[(E)-N-amino-N-phenylcarbamohydrazonoyl]sulfanylethyl]-N-methylcarbamate
CID 139477788

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-amino-N-methylsulfanylanilino)ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-(4-amino-N-methylsulfanylanilino)ethyl]-N-methylcarbamate (CID 155431664) is tert-butyl N-[2-(4-amino-N-methylsulfanylanilino)ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-(4-amino-N-methylsulfanylanilino)ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-(4-amino-N-methylsulfanylanilino)ethyl]-N-methylcarbamate is CSN(CCN(C)C(=O)OC(C)(C)C)c1ccc(N)cc1.
What is the InChIKey of tert-butyl N-[2-(4-amino-N-methylsulfanylanilino)ethyl]-N-methylcarbamate?
The InChIKey is UPMKHQNZWYHNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-15(2,3)20-14(19)17(4)10-11-18(21-5)13-8-6-12(16)7-9-13/h6-9H,10-11,16H2,1-5H3.
What are the key properties of tert-butyl N-[2-(4-amino-N-methylsulfanylanilino)ethyl]-N-methylcarbamate?
tert-butyl N-[2-(4-amino-N-methylsulfanylanilino)ethyl]-N-methylcarbamate has a molecular weight of 311.45 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-amino-N-methylsulfanylanilino)ethyl]-N-methylcarbamate is sourced from PubChem (CID 155431664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).