methyl-[4-(2-methylpropylsulfanyl)-2-pyridinyl]carbamic acid

C11H16N2O2S — CID 70941721

IUPACmethyl-[4-(2-methylpropylsulfanyl)-2-pyridinyl]carbamic acid
SMILESCC(C)CSc1ccnc(N(C)C(=O)O)c1
InChIInChI=1S/C11H16N2O2S/c1-8(2)7-16-9-4-5-12-10(6-9)13(3)11(14)15/h4-6,8H,7H2,1-3H3,(H,14,15)
InChIKeyXCTFIPXESSCNKU-UHFFFAOYSA-N
MW240.33 g/mol
LogP2.94
Rot. Bonds4

About methyl-[4-(2-methylpropylsulfanyl)-2-pyridinyl]carbamic acid

methyl-[4-(2-methylpropylsulfanyl)-2-pyridinyl]carbamic acid (PubChem CID 70941721) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is methyl-[4-(2-methylpropylsulfanyl)-2-pyridinyl]carbamic acid.

Molecular Properties

Compound Namemethyl-[4-(2-methylpropylsulfanyl)-2-pyridinyl]carbamic acid
PubChem CID70941721
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Namemethyl-[4-(2-methylpropylsulfanyl)-2-pyridinyl]carbamic acid
SMILESCC(C)CSc1ccnc(N(C)C(=O)O)c1
InChIInChI=1S/C11H16N2O2S/c1-8(2)7-16-9-4-5-12-10(6-9)13(3)11(14)15/h4-6,8H,7H2,1-3H3,(H,14,15)
InChIKeyXCTFIPXESSCNKU-UHFFFAOYSA-N
XLogP2.94
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl-[4-(2-methylpropylsulfanyl)-2-pyridinyl]carbamic acid?
The IUPAC name of methyl-[4-(2-methylpropylsulfanyl)-2-pyridinyl]carbamic acid (CID 70941721) is methyl-[4-(2-methylpropylsulfanyl)-2-pyridinyl]carbamic acid.
What is the SMILES notation for methyl-[4-(2-methylpropylsulfanyl)-2-pyridinyl]carbamic acid?
The canonical SMILES for methyl-[4-(2-methylpropylsulfanyl)-2-pyridinyl]carbamic acid is CC(C)CSc1ccnc(N(C)C(=O)O)c1.
What is the InChIKey of methyl-[4-(2-methylpropylsulfanyl)-2-pyridinyl]carbamic acid?
The InChIKey is XCTFIPXESSCNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c1-8(2)7-16-9-4-5-12-10(6-9)13(3)11(14)15/h4-6,8H,7H2,1-3H3,(H,14,15).
What are the key properties of methyl-[4-(2-methylpropylsulfanyl)-2-pyridinyl]carbamic acid?
methyl-[4-(2-methylpropylsulfanyl)-2-pyridinyl]carbamic acid has a molecular weight of 240.33 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 methyl-[4-(2-methylpropylsulfanyl)-2-pyridinyl]carbamic acid is sourced from PubChem (CID 70941721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).