benzyl N-(4-butoxy-2-methylthiophen-3-yl)carbamate

C17H21NO3S — CID 71412378

IUPACbenzyl N-(4-butoxy-2-methylthiophen-3-yl)carbamate
SMILESCCCCOc1csc(C)c1NC(=O)OCc1ccccc1
InChIInChI=1S/C17H21NO3S/c1-3-4-10-20-15-12-22-13(2)16(15)18-17(19)21-11-14-8-6-5-7-9-14/h5-9,12H,3-4,10-11H2,1-2H3,(H,18,19)
InChIKeyRGUAUZXUWUGNCB-UHFFFAOYSA-N
MW319.43 g/mol
LogP4.98
Rot. Bonds7

About benzyl N-(4-butoxy-2-methylthiophen-3-yl)carbamate

benzyl N-(4-butoxy-2-methylthiophen-3-yl)carbamate (PubChem CID 71412378) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is benzyl N-(4-butoxy-2-methylthiophen-3-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(4-butoxy-2-methylthiophen-3-yl)carbamate
PubChem CID71412378
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Namebenzyl N-(4-butoxy-2-methylthiophen-3-yl)carbamate
SMILESCCCCOc1csc(C)c1NC(=O)OCc1ccccc1
InChIInChI=1S/C17H21NO3S/c1-3-4-10-20-15-12-22-13(2)16(15)18-17(19)21-11-14-8-6-5-7-9-14/h5-9,12H,3-4,10-11H2,1-2H3,(H,18,19)
InChIKeyRGUAUZXUWUGNCB-UHFFFAOYSA-N
XLogP4.98
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-(6-butoxy-3-pyridinyl)carbamate
CID 42691168
benzyl propanoate;butyl propanoate
CID 19966788
octyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 91699627
pentadecyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 91699643
propyl N-(4-phenylmethoxyphenyl)carbamate
CID 19169909
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
benzyl acetate;butyl acetate
CID 158391193
2-butoxy-N'-(2-phenylmethoxybenzoyl)benzohydrazide
CID 4941310
butyl N-[5-(2-chloroethyl)-2-phenylmethoxyphenyl]carbamate
CID 10215615
butyl 4-(phenylmethoxycarbonylamino)butanoate
CID 102295168
benzyl (3S)-3-(butoxycarbonylamino)-4-methoxybutanoate
CID 151158685
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564

Frequently Asked Questions

What is the IUPAC name of benzyl N-(4-butoxy-2-methylthiophen-3-yl)carbamate?
The IUPAC name of benzyl N-(4-butoxy-2-methylthiophen-3-yl)carbamate (CID 71412378) is benzyl N-(4-butoxy-2-methylthiophen-3-yl)carbamate.
What is the SMILES notation for benzyl N-(4-butoxy-2-methylthiophen-3-yl)carbamate?
The canonical SMILES for benzyl N-(4-butoxy-2-methylthiophen-3-yl)carbamate is CCCCOc1csc(C)c1NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-(4-butoxy-2-methylthiophen-3-yl)carbamate?
The InChIKey is RGUAUZXUWUGNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-3-4-10-20-15-12-22-13(2)16(15)18-17(19)21-11-14-8-6-5-7-9-14/h5-9,12H,3-4,10-11H2,1-2H3,(H,18,19).
What are the key properties of benzyl N-(4-butoxy-2-methylthiophen-3-yl)carbamate?
benzyl N-(4-butoxy-2-methylthiophen-3-yl)carbamate has a molecular weight of 319.43 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(4-butoxy-2-methylthiophen-3-yl)carbamate is sourced from PubChem (CID 71412378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).