tert-butyl N-[(5-bromothiophen-3-yl)methylamino]carbamate

C10H15BrN2O2S — CID 107237228

IUPACtert-butyl N-[(5-bromothiophen-3-yl)methylamino]carbamate
SMILESCC(C)(C)OC(=O)NNCc1csc(Br)c1
InChIInChI=1S/C10H15BrN2O2S/c1-10(2,3)15-9(14)13-12-5-7-4-8(11)16-6-7/h4,6,12H,5H2,1-3H3,(H,13,14)
InChIKeyMGDFYSQWQRIMGX-UHFFFAOYSA-N
MW307.21 g/mol
LogP3.04
Rot. Bonds3

About tert-butyl N-[(5-bromothiophen-3-yl)methylamino]carbamate

tert-butyl N-[(5-bromothiophen-3-yl)methylamino]carbamate (PubChem CID 107237228) has the molecular formula C10H15BrN2O2S and a molecular weight of 307.21 g/mol. Its IUPAC name is tert-butyl N-[(5-bromothiophen-3-yl)methylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5-bromothiophen-3-yl)methylamino]carbamate
PubChem CID107237228
Molecular FormulaC10H15BrN2O2S
Molecular Weight307.21 g/mol
Exact Mass306.00
IUPAC Nametert-butyl N-[(5-bromothiophen-3-yl)methylamino]carbamate
SMILESCC(C)(C)OC(=O)NNCc1csc(Br)c1
InChIInChI=1S/C10H15BrN2O2S/c1-10(2,3)15-9(14)13-12-5-7-4-8(11)16-6-7/h4,6,12H,5H2,1-3H3,(H,13,14)
InChIKeyMGDFYSQWQRIMGX-UHFFFAOYSA-N
XLogP3.04
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.21
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[[(5-bromothiophen-3-yl)methylamino]methyl]pentan-3-yl]carbamate
CID 107251602
tert-butyl N-[(4,5-dibromothiophen-2-yl)methylamino]carbamate
CID 107237310
tert-butyl N-[(4-chlorothiophen-2-yl)methylamino]carbamate
CID 107237369
2-[(5-bromothiophen-3-yl)methylamino]-2-methylpropanoic acid
CID 65263960
tert-butyl N-[(4-iodophenyl)methylamino]carbamate
CID 130517937
tert-butyl N-[(3,4,5-trimethoxyphenyl)methylamino]carbamate
CID 107237065
tert-butyl N-[[4-bromo-3-(ethoxymethyl)phenyl]methylamino]carbamate
CID 171562251
tert-butyl N-[(5-ethylthiophen-3-yl)methyl]carbamate
CID 122608960
tert-butyl N-[(3,5-dibromo-2-pyridinyl)methylamino]carbamate
CID 107237371
tert-butyl N-[(4-chloro-3-fluorophenyl)methylamino]carbamate
CID 107237323
tert-butyl (4S)-3-[(5-bromothiophen-3-yl)methylamino]-4-methoxypyrrolidine-1-carboxylate
CID 103845426
tert-butyl 5-bromothiophene-3-carboxylate
CID 79496398

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5-bromothiophen-3-yl)methylamino]carbamate?
The IUPAC name of tert-butyl N-[(5-bromothiophen-3-yl)methylamino]carbamate (CID 107237228) is tert-butyl N-[(5-bromothiophen-3-yl)methylamino]carbamate.
What is the SMILES notation for tert-butyl N-[(5-bromothiophen-3-yl)methylamino]carbamate?
The canonical SMILES for tert-butyl N-[(5-bromothiophen-3-yl)methylamino]carbamate is CC(C)(C)OC(=O)NNCc1csc(Br)c1.
What is the InChIKey of tert-butyl N-[(5-bromothiophen-3-yl)methylamino]carbamate?
The InChIKey is MGDFYSQWQRIMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2O2S/c1-10(2,3)15-9(14)13-12-5-7-4-8(11)16-6-7/h4,6,12H,5H2,1-3H3,(H,13,14).
What are the key properties of tert-butyl N-[(5-bromothiophen-3-yl)methylamino]carbamate?
tert-butyl N-[(5-bromothiophen-3-yl)methylamino]carbamate has a molecular weight of 307.21 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5-bromothiophen-3-yl)methylamino]carbamate is sourced from PubChem (CID 107237228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).