[4-(4-cyanothiophen-2-yl)-2-methylbutan-2-yl]-methylcarbamic acid

C12H16N2O2S — CID 175438694

IUPAC[4-(4-cyanothiophen-2-yl)-2-methylbutan-2-yl]-methylcarbamic acid
SMILESCN(C(=O)O)C(C)(C)CCc1cc(C#N)cs1
InChIInChI=1S/C12H16N2O2S/c1-12(2,14(3)11(15)16)5-4-10-6-9(7-13)8-17-10/h6,8H,4-5H2,1-3H3,(H,15,16)
InChIKeyHMVAFBKDHZFOTR-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.94
Rot. Bonds4

About [4-(4-cyanothiophen-2-yl)-2-methylbutan-2-yl]-methylcarbamic acid

[4-(4-cyanothiophen-2-yl)-2-methylbutan-2-yl]-methylcarbamic acid (PubChem CID 175438694) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is [4-(4-cyanothiophen-2-yl)-2-methylbutan-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[4-(4-cyanothiophen-2-yl)-2-methylbutan-2-yl]-methylcarbamic acid
PubChem CID175438694
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name[4-(4-cyanothiophen-2-yl)-2-methylbutan-2-yl]-methylcarbamic acid
SMILESCN(C(=O)O)C(C)(C)CCc1cc(C#N)cs1
InChIInChI=1S/C12H16N2O2S/c1-12(2,14(3)11(15)16)5-4-10-6-9(7-13)8-17-10/h6,8H,4-5H2,1-3H3,(H,15,16)
InChIKeyHMVAFBKDHZFOTR-UHFFFAOYSA-N
XLogP2.94
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Tert-butyl-[(4-cyanothiophen-2-yl)methyl]carbamic acid
CID 69283780
4-(4-methylthiophen-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 117839851
[1-Cyano-2-(4-methylthiophen-2-yl)ethyl]carbamic acid
CID 124092300
[(1S)-1-cyano-2-(4-methylthiophen-2-yl)ethyl]carbamic acid
CID 124092302
Methyl-[1-[(2-thiophen-2-yl-1,3-dithian-2-yl)methyl]cyclopropyl]carbamic acid
CID 138687810
2-(4-Cyanothiophen-2-yl)ethylcarbamic acid
CID 170166814

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanothiophen-2-yl)-2-methylbutan-2-yl]-methylcarbamic acid?
The IUPAC name of [4-(4-cyanothiophen-2-yl)-2-methylbutan-2-yl]-methylcarbamic acid (CID 175438694) is [4-(4-cyanothiophen-2-yl)-2-methylbutan-2-yl]-methylcarbamic acid.
What is the SMILES notation for [4-(4-cyanothiophen-2-yl)-2-methylbutan-2-yl]-methylcarbamic acid?
The canonical SMILES for [4-(4-cyanothiophen-2-yl)-2-methylbutan-2-yl]-methylcarbamic acid is CN(C(=O)O)C(C)(C)CCc1cc(C#N)cs1.
What is the InChIKey of [4-(4-cyanothiophen-2-yl)-2-methylbutan-2-yl]-methylcarbamic acid?
The InChIKey is HMVAFBKDHZFOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-12(2,14(3)11(15)16)5-4-10-6-9(7-13)8-17-10/h6,8H,4-5H2,1-3H3,(H,15,16).
What are the key properties of [4-(4-cyanothiophen-2-yl)-2-methylbutan-2-yl]-methylcarbamic acid?
[4-(4-cyanothiophen-2-yl)-2-methylbutan-2-yl]-methylcarbamic acid has a molecular weight of 252.34 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanothiophen-2-yl)-2-methylbutan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 175438694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).