tert-butyl N-[2-(2-amino-5-methylsulfanylanilino)ethyl]carbamate

C14H23N3O2S — CID 59345536

IUPACtert-butyl N-[2-(2-amino-5-methylsulfanylanilino)ethyl]carbamate
SMILESCSc1ccc(N)c(NCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C14H23N3O2S/c1-14(2,3)19-13(18)17-8-7-16-12-9-10(20-4)5-6-11(12)15/h5-6,9,16H,7-8,15H2,1-4H3,(H,17,18)
InChIKeySJPVXKKXPSCUQJ-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.93
Rot. Bonds5

About tert-butyl N-[2-(2-amino-5-methylsulfanylanilino)ethyl]carbamate

tert-butyl N-[2-(2-amino-5-methylsulfanylanilino)ethyl]carbamate (PubChem CID 59345536) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is tert-butyl N-[2-(2-amino-5-methylsulfanylanilino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2-amino-5-methylsulfanylanilino)ethyl]carbamate
PubChem CID59345536
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Nametert-butyl N-[2-(2-amino-5-methylsulfanylanilino)ethyl]carbamate
SMILESCSc1ccc(N)c(NCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C14H23N3O2S/c1-14(2,3)19-13(18)17-8-7-16-12-9-10(20-4)5-6-11(12)15/h5-6,9,16H,7-8,15H2,1-4H3,(H,17,18)
InChIKeySJPVXKKXPSCUQJ-UHFFFAOYSA-N
XLogP2.93
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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CID 114518011
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CID 129309383
tert-butyl N-[2-(2-amino-5-sulfamoylanilino)ethyl]carbamate
CID 104932877
tert-butyl N-[2-(2-amino-4-chloro-5-fluoroanilino)ethyl]carbamate
CID 114517992
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tert-butyl N-[2-[(8-aminoisoquinolin-5-yl)amino]ethyl]carbamate
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tert-butyl N-[2-[(4-amino-3-hydroxybenzoyl)amino]ethyl]carbamate
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tert-butyl N-[2-[(2,6-dimethyl-3-pyridinyl)amino]ethyl]carbamate
CID 115748753
tert-butyl N-[2-[(2-amino-5-fluorophenyl)sulfonylamino]ethyl]carbamate
CID 104932760
tert-butyl N-[2-(4-amino-3-hydroxyphenyl)ethyl]carbamate
CID 170855746
tert-butyl N-(2-bromo-4-methylsulfanylphenyl)carbamate
CID 167736245
tert-butyl N-[4-(2-amino-4-carbamoylanilino)butyl]carbamate
CID 131997583

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2-amino-5-methylsulfanylanilino)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(2-amino-5-methylsulfanylanilino)ethyl]carbamate (CID 59345536) is tert-butyl N-[2-(2-amino-5-methylsulfanylanilino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2-amino-5-methylsulfanylanilino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(2-amino-5-methylsulfanylanilino)ethyl]carbamate is CSc1ccc(N)c(NCCNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[2-(2-amino-5-methylsulfanylanilino)ethyl]carbamate?
The InChIKey is SJPVXKKXPSCUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-14(2,3)19-13(18)17-8-7-16-12-9-10(20-4)5-6-11(12)15/h5-6,9,16H,7-8,15H2,1-4H3,(H,17,18).
What are the key properties of tert-butyl N-[2-(2-amino-5-methylsulfanylanilino)ethyl]carbamate?
tert-butyl N-[2-(2-amino-5-methylsulfanylanilino)ethyl]carbamate has a molecular weight of 297.42 g/mol, XLogP of 2.93, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2-amino-5-methylsulfanylanilino)ethyl]carbamate is sourced from PubChem (CID 59345536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).