tert-butyl N-amino-N-[4-(5-chlorothiophen-2-yl)phenyl]carbamate

C15H17ClN2O2S — CID 68776987

IUPACtert-butyl N-amino-N-[4-(5-chlorothiophen-2-yl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)N(N)c1ccc(-c2ccc(Cl)s2)cc1
InChIInChI=1S/C15H17ClN2O2S/c1-15(2,3)20-14(19)18(17)11-6-4-10(5-7-11)12-8-9-13(16)21-12/h4-9H,17H2,1-3H3
InChIKeyNCOYPGNCLINEDL-UHFFFAOYSA-N
MW324.83 g/mol
LogP4.68
Rot. Bonds2

About tert-butyl N-amino-N-[4-(5-chlorothiophen-2-yl)phenyl]carbamate

tert-butyl N-amino-N-[4-(5-chlorothiophen-2-yl)phenyl]carbamate (PubChem CID 68776987) has the molecular formula C15H17ClN2O2S and a molecular weight of 324.83 g/mol. Its IUPAC name is tert-butyl N-amino-N-[4-(5-chlorothiophen-2-yl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-amino-N-[4-(5-chlorothiophen-2-yl)phenyl]carbamate
PubChem CID68776987
Molecular FormulaC15H17ClN2O2S
Molecular Weight324.83 g/mol
Exact Mass324.07
IUPAC Nametert-butyl N-amino-N-[4-(5-chlorothiophen-2-yl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)N(N)c1ccc(-c2ccc(Cl)s2)cc1
InChIInChI=1S/C15H17ClN2O2S/c1-15(2,3)20-14(19)18(17)11-6-4-10(5-7-11)12-8-9-13(16)21-12/h4-9H,17H2,1-3H3
InChIKeyNCOYPGNCLINEDL-UHFFFAOYSA-N
XLogP4.68
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.83
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-amino-N-[4-(5-chlorothiophen-2-yl)phenyl]carbamate?
The IUPAC name of tert-butyl N-amino-N-[4-(5-chlorothiophen-2-yl)phenyl]carbamate (CID 68776987) is tert-butyl N-amino-N-[4-(5-chlorothiophen-2-yl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-amino-N-[4-(5-chlorothiophen-2-yl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-amino-N-[4-(5-chlorothiophen-2-yl)phenyl]carbamate is CC(C)(C)OC(=O)N(N)c1ccc(-c2ccc(Cl)s2)cc1.
What is the InChIKey of tert-butyl N-amino-N-[4-(5-chlorothiophen-2-yl)phenyl]carbamate?
The InChIKey is NCOYPGNCLINEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2S/c1-15(2,3)20-14(19)18(17)11-6-4-10(5-7-11)12-8-9-13(16)21-12/h4-9H,17H2,1-3H3.
What are the key properties of tert-butyl N-amino-N-[4-(5-chlorothiophen-2-yl)phenyl]carbamate?
tert-butyl N-amino-N-[4-(5-chlorothiophen-2-yl)phenyl]carbamate has a molecular weight of 324.83 g/mol, XLogP of 4.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-amino-N-[4-(5-chlorothiophen-2-yl)phenyl]carbamate is sourced from PubChem (CID 68776987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).