tert-butyl N-[3-(3-sulfanylanilino)propyl]carbamate

C14H22N2O2S — CID 163658111

IUPACtert-butyl N-[3-(3-sulfanylanilino)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1cccc(S)c1
InChIInChI=1S/C14H22N2O2S/c1-14(2,3)18-13(17)16-9-5-8-15-11-6-4-7-12(19)10-11/h4,6-7,10,15,19H,5,8-9H2,1-3H3,(H,16,17)
InChIKeyIRZQCKYXLXLTJV-UHFFFAOYSA-N
MW282.41 g/mol
LogP3.30
Rot. Bonds5

About tert-butyl N-[3-(3-sulfanylanilino)propyl]carbamate

tert-butyl N-[3-(3-sulfanylanilino)propyl]carbamate (PubChem CID 163658111) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is tert-butyl N-[3-(3-sulfanylanilino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(3-sulfanylanilino)propyl]carbamate
PubChem CID163658111
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Nametert-butyl N-[3-(3-sulfanylanilino)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1cccc(S)c1
InChIInChI=1S/C14H22N2O2S/c1-14(2,3)18-13(17)16-9-5-8-15-11-6-4-7-12(19)10-11/h4,6-7,10,15,19H,5,8-9H2,1-3H3,(H,16,17)
InChIKeyIRZQCKYXLXLTJV-UHFFFAOYSA-N
XLogP3.30
TPSA50.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-(3-sulfanylanilino)propyl]carbamate 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 N-(3-sulfanylphenyl)carbamate
CID 11436060
tert-butyl N-[3-[3-(sulfamoylamino)anilino]propyl]carbamate
CID 103821849
tert-butyl N-[3-(3-bromo-4-fluoroanilino)propyl]carbamate
CID 104776214
ethyl 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]-2-phenylacetate
CID 171639947
tert-butyl N-[3-(4-methyl-3-sulfamoylanilino)propyl]carbamate
CID 103821639
tert-butyl N-[3-[3-(1,2,4-triazol-1-ylmethyl)anilino]propyl]carbamate
CID 113269167
tert-butyl N-[3-[4-bromo-3-(trifluoromethyl)anilino]propyl]carbamate
CID 103821698
tert-butyl N-[3-[4-amino-3-(trifluoromethyl)anilino]propyl]carbamate
CID 104932863
tert-butyl N-[4-(3,5-dimethylanilino)butyl]carbamate
CID 101399946
tert-butyl N-[3-[(6-fluoro-3-pyridinyl)amino]propyl]carbamate
CID 107095376
tert-butyl N-[4-[3-(2,6-dioxopiperidin-3-yl)anilino]butyl]carbamate
CID 164540922
tert-butyl N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]propyl]carbamate
CID 115611755

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(3-sulfanylanilino)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(3-sulfanylanilino)propyl]carbamate (CID 163658111) is tert-butyl N-[3-(3-sulfanylanilino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(3-sulfanylanilino)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(3-sulfanylanilino)propyl]carbamate is CC(C)(C)OC(=O)NCCCNc1cccc(S)c1.
What is the InChIKey of tert-butyl N-[3-(3-sulfanylanilino)propyl]carbamate?
The InChIKey is IRZQCKYXLXLTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-14(2,3)18-13(17)16-9-5-8-15-11-6-4-7-12(19)10-11/h4,6-7,10,15,19H,5,8-9H2,1-3H3,(H,16,17).
What are the key properties of tert-butyl N-[3-(3-sulfanylanilino)propyl]carbamate?
tert-butyl N-[3-(3-sulfanylanilino)propyl]carbamate has a molecular weight of 282.41 g/mol, XLogP of 3.30, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(3-sulfanylanilino)propyl]carbamate is sourced from PubChem (CID 163658111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).