tert-butyl N-[(2-prop-2-enylthiophen-3-yl)methyl]carbamate

C13H19NO2S — CID 72695914

IUPACtert-butyl N-[(2-prop-2-enylthiophen-3-yl)methyl]carbamate
SMILESC=CCc1sccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H19NO2S/c1-5-6-11-10(7-8-17-11)9-14-12(15)16-13(2,3)4/h5,7-8H,1,6,9H2,2-4H3,(H,14,15)
InChIKeyLJGQCNUONWEXKP-UHFFFAOYSA-N
MW253.37 g/mol
LogP3.50
Rot. Bonds4

About tert-butyl N-[(2-prop-2-enylthiophen-3-yl)methyl]carbamate

tert-butyl N-[(2-prop-2-enylthiophen-3-yl)methyl]carbamate (PubChem CID 72695914) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is tert-butyl N-[(2-prop-2-enylthiophen-3-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-prop-2-enylthiophen-3-yl)methyl]carbamate
PubChem CID72695914
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Nametert-butyl N-[(2-prop-2-enylthiophen-3-yl)methyl]carbamate
SMILESC=CCc1sccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H19NO2S/c1-5-6-11-10(7-8-17-11)9-14-12(15)16-13(2,3)4/h5,7-8H,1,6,9H2,2-4H3,(H,14,15)
InChIKeyLJGQCNUONWEXKP-UHFFFAOYSA-N
XLogP3.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2-prop-2-enylthiophen-3-yl)methyl]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

Thiophen-2-ylmethyl-carbamic acid tert-butyl ester
CID 4935536
tert-butyl 4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carboxylate
CID 18377286
tert-butyl N-[(4-bromothiophen-2-yl)methyl]carbamate
CID 46739291
tert-Butyl 2-(aminomethyl)-4H-thieno[2,3-c]pyrrole-5(6H)-carboxylate
CID 155897007
(2-methyl-3-oxobutan-2-yl) N-(thiophen-2-ylmethyl)carbamate
CID 2799233
Tert-butyl (1-(thiophen-2-ylmethyl)piperidin-3-yl)carbamate
CID 46785877
Tert-butyl 3-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]azetidine-1-carboxylate
CID 71984952
(1-methylpiperidin-4-yl)methyl N-[(3-methylthiophen-2-yl)methyl]carbamate
CID 172437935
tert-butyl 4-(aminomethyl)-4H,5H,6H,7H-thieno(3,2-c)pyridine-5-carboxylate
CID 146049782
tert-butyl N-[(3R)-3-amino-3-(thiophen-2-yl)propyl]-N-methylcarbamate
CID 155970858
tert-butyl N-methyl-N-(thiophen-2-ylmethyl)carbamate
CID 63790264
N-Boc-2-(2,2,2-Trifluoroethylthio)benzylamine
CID 22464496

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-prop-2-enylthiophen-3-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(2-prop-2-enylthiophen-3-yl)methyl]carbamate (CID 72695914) is tert-butyl N-[(2-prop-2-enylthiophen-3-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2-prop-2-enylthiophen-3-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(2-prop-2-enylthiophen-3-yl)methyl]carbamate is C=CCc1sccc1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2-prop-2-enylthiophen-3-yl)methyl]carbamate?
The InChIKey is LJGQCNUONWEXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-5-6-11-10(7-8-17-11)9-14-12(15)16-13(2,3)4/h5,7-8H,1,6,9H2,2-4H3,(H,14,15).
What are the key properties of tert-butyl N-[(2-prop-2-enylthiophen-3-yl)methyl]carbamate?
tert-butyl N-[(2-prop-2-enylthiophen-3-yl)methyl]carbamate has a molecular weight of 253.37 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-prop-2-enylthiophen-3-yl)methyl]carbamate is sourced from PubChem (CID 72695914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).