tert-butyl-[(4-cyanothiophen-2-yl)methyl]carbamic acid

C11H14N2O2S — CID 69283780

IUPACtert-butyl-[(4-cyanothiophen-2-yl)methyl]carbamic acid
SMILESCC(C)(C)N(Cc1cc(C#N)cs1)C(=O)O
InChIInChI=1S/C11H14N2O2S/c1-11(2,3)13(10(14)15)6-9-4-8(5-12)7-16-9/h4,7H,6H2,1-3H3,(H,14,15)
InChIKeyYXIAFIMTGBYJPP-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.90
Rot. Bonds2

About tert-butyl-[(4-cyanothiophen-2-yl)methyl]carbamic acid

tert-butyl-[(4-cyanothiophen-2-yl)methyl]carbamic acid (PubChem CID 69283780) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is tert-butyl-[(4-cyanothiophen-2-yl)methyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(4-cyanothiophen-2-yl)methyl]carbamic acid
PubChem CID69283780
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Nametert-butyl-[(4-cyanothiophen-2-yl)methyl]carbamic acid
SMILESCC(C)(C)N(Cc1cc(C#N)cs1)C(=O)O
InChIInChI=1S/C11H14N2O2S/c1-11(2,3)13(10(14)15)6-9-4-8(5-12)7-16-9/h4,7H,6H2,1-3H3,(H,14,15)
InChIKeyYXIAFIMTGBYJPP-UHFFFAOYSA-N
XLogP2.90
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(4-Acetyl-2,2-dimethylpiperazin-1-yl)methyl]thiophene-3-carbonitrile
CID 75506877
2-[2-[2-Cyanoethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 2813123
tert-butyl N-[(4-cyanothiophen-2-yl)methyl]carbamate
CID 11424930
[1-(4-Cyanothiophen-2-yl)-2,2-dimethylpropyl]carbamic acid
CID 17958944
(4-Cyanothiophen-2-yl)methylcarbamic acid
CID 21912520
tert-butyl N-[(5-cyanothiophen-3-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 54425337
3-Cyano-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylic acid
CID 67803591
Cyclopentyl-[(4,5-dimethylthiophen-2-yl)methyl]carbamic acid
CID 68910063
Tert-butyl(thiophen-2-ylmethyl)carbamic acid
CID 70162117
Tert-butyl-[5-(thiophen-2-ylmethylamino)pentyl]carbamic acid
CID 89790133
Prop-2-enyl(thiophen-2-ylmethyl)carbamic acid
CID 90992589
Butyl(thiophen-2-ylmethyl)carbamic acid
CID 91545784

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(4-cyanothiophen-2-yl)methyl]carbamic acid?
The IUPAC name of tert-butyl-[(4-cyanothiophen-2-yl)methyl]carbamic acid (CID 69283780) is tert-butyl-[(4-cyanothiophen-2-yl)methyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(4-cyanothiophen-2-yl)methyl]carbamic acid?
The canonical SMILES for tert-butyl-[(4-cyanothiophen-2-yl)methyl]carbamic acid is CC(C)(C)N(Cc1cc(C#N)cs1)C(=O)O.
What is the InChIKey of tert-butyl-[(4-cyanothiophen-2-yl)methyl]carbamic acid?
The InChIKey is YXIAFIMTGBYJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c1-11(2,3)13(10(14)15)6-9-4-8(5-12)7-16-9/h4,7H,6H2,1-3H3,(H,14,15).
What are the key properties of tert-butyl-[(4-cyanothiophen-2-yl)methyl]carbamic acid?
tert-butyl-[(4-cyanothiophen-2-yl)methyl]carbamic acid has a molecular weight of 238.31 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(4-cyanothiophen-2-yl)methyl]carbamic acid is sourced from PubChem (CID 69283780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).