tert-butyl N-[(4-chlorothiophen-2-yl)methylamino]carbamate

C10H15ClN2O2S — CID 107237369

IUPACtert-butyl N-[(4-chlorothiophen-2-yl)methylamino]carbamate
SMILESCC(C)(C)OC(=O)NNCc1cc(Cl)cs1
InChIInChI=1S/C10H15ClN2O2S/c1-10(2,3)15-9(14)13-12-5-8-4-7(11)6-16-8/h4,6,12H,5H2,1-3H3,(H,13,14)
InChIKeyABTCWUSAWMCBEE-UHFFFAOYSA-N
MW262.76 g/mol
LogP2.93
Rot. Bonds3

About tert-butyl N-[(4-chlorothiophen-2-yl)methylamino]carbamate

tert-butyl N-[(4-chlorothiophen-2-yl)methylamino]carbamate (PubChem CID 107237369) has the molecular formula C10H15ClN2O2S and a molecular weight of 262.76 g/mol. Its IUPAC name is tert-butyl N-[(4-chlorothiophen-2-yl)methylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-chlorothiophen-2-yl)methylamino]carbamate
PubChem CID107237369
Molecular FormulaC10H15ClN2O2S
Molecular Weight262.76 g/mol
Exact Mass262.05
IUPAC Nametert-butyl N-[(4-chlorothiophen-2-yl)methylamino]carbamate
SMILESCC(C)(C)OC(=O)NNCc1cc(Cl)cs1
InChIInChI=1S/C10H15ClN2O2S/c1-10(2,3)15-9(14)13-12-5-8-4-7(11)6-16-8/h4,6,12H,5H2,1-3H3,(H,13,14)
InChIKeyABTCWUSAWMCBEE-UHFFFAOYSA-N
XLogP2.93
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.76
LogP ≤ 52.93
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-[2-[(4-chlorothiophen-2-yl)methylamino]-2,4-dimethylpentyl]carbamate
CID 107252602
tert-butyl N-[(4,5-dibromothiophen-2-yl)methylamino]carbamate
CID 107237310
tert-butyl N-[(5-chloro-2-fluorophenyl)methylamino]carbamate
CID 107237313
tert-butyl N-[(5-bromothiophen-3-yl)methylamino]carbamate
CID 107237228
tert-butyl 4-[(4-chlorothiophen-2-yl)methylamino]-2-methylpiperidine-1-carboxylate
CID 107166945
tert-butyl N-[(4-chloro-3-fluorophenyl)methylamino]carbamate
CID 107237323
tert-butyl N-[2-[(4-chlorothiophen-2-yl)methylamino]ethyl]-N-(2-hydroxypropyl)carbamate
CID 107257286
(3R)-3-(4-chlorothiophen-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 79427511
N-tert-butyl-2-[(4-chlorothiophen-2-yl)methylamino]propanamide
CID 113406765
tert-butyl N-[(3-chloro-1-benzothiophen-2-yl)methylamino]carbamate
CID 107237120
tert-butyl N-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]carbamate
CID 107237244
tert-butyl N-[(4-iodophenyl)methylamino]carbamate
CID 130517937

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-chlorothiophen-2-yl)methylamino]carbamate?
The IUPAC name of tert-butyl N-[(4-chlorothiophen-2-yl)methylamino]carbamate (CID 107237369) is tert-butyl N-[(4-chlorothiophen-2-yl)methylamino]carbamate.
What is the SMILES notation for tert-butyl N-[(4-chlorothiophen-2-yl)methylamino]carbamate?
The canonical SMILES for tert-butyl N-[(4-chlorothiophen-2-yl)methylamino]carbamate is CC(C)(C)OC(=O)NNCc1cc(Cl)cs1.
What is the InChIKey of tert-butyl N-[(4-chlorothiophen-2-yl)methylamino]carbamate?
The InChIKey is ABTCWUSAWMCBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN2O2S/c1-10(2,3)15-9(14)13-12-5-8-4-7(11)6-16-8/h4,6,12H,5H2,1-3H3,(H,13,14).
What are the key properties of tert-butyl N-[(4-chlorothiophen-2-yl)methylamino]carbamate?
tert-butyl N-[(4-chlorothiophen-2-yl)methylamino]carbamate has a molecular weight of 262.76 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-chlorothiophen-2-yl)methylamino]carbamate is sourced from PubChem (CID 107237369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).