2-methylpropyl-[2-(4-thiophen-3-ylphenyl)propyl]carbamic acid

C18H23NO2S — CID 54280590

IUPAC2-methylpropyl-[2-(4-thiophen-3-ylphenyl)propyl]carbamic acid
SMILESCC(C)CN(CC(C)c1ccc(-c2ccsc2)cc1)C(=O)O
InChIInChI=1S/C18H23NO2S/c1-13(2)10-19(18(20)21)11-14(3)15-4-6-16(7-5-15)17-8-9-22-12-17/h4-9,12-14H,10-11H2,1-3H3,(H,20,21)
InChIKeyRQMXUEGWQFUTNS-UHFFFAOYSA-N
MW317.45 g/mol
LogP5.15
Rot. Bonds6

About 2-methylpropyl-[2-(4-thiophen-3-ylphenyl)propyl]carbamic acid

2-methylpropyl-[2-(4-thiophen-3-ylphenyl)propyl]carbamic acid (PubChem CID 54280590) has the molecular formula C18H23NO2S and a molecular weight of 317.45 g/mol. Its IUPAC name is 2-methylpropyl-[2-(4-thiophen-3-ylphenyl)propyl]carbamic acid.

Molecular Properties

Compound Name2-methylpropyl-[2-(4-thiophen-3-ylphenyl)propyl]carbamic acid
PubChem CID54280590
Molecular FormulaC18H23NO2S
Molecular Weight317.45 g/mol
Exact Mass317.14
IUPAC Name2-methylpropyl-[2-(4-thiophen-3-ylphenyl)propyl]carbamic acid
SMILESCC(C)CN(CC(C)c1ccc(-c2ccsc2)cc1)C(=O)O
InChIInChI=1S/C18H23NO2S/c1-13(2)10-19(18(20)21)11-14(3)15-4-6-16(7-5-15)17-8-9-22-12-17/h4-9,12-14H,10-11H2,1-3H3,(H,20,21)
InChIKeyRQMXUEGWQFUTNS-UHFFFAOYSA-N
XLogP5.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.45
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl-[2-(4-thiophen-3-ylphenyl)propyl]carbamic acid?
The IUPAC name of 2-methylpropyl-[2-(4-thiophen-3-ylphenyl)propyl]carbamic acid (CID 54280590) is 2-methylpropyl-[2-(4-thiophen-3-ylphenyl)propyl]carbamic acid.
What is the SMILES notation for 2-methylpropyl-[2-(4-thiophen-3-ylphenyl)propyl]carbamic acid?
The canonical SMILES for 2-methylpropyl-[2-(4-thiophen-3-ylphenyl)propyl]carbamic acid is CC(C)CN(CC(C)c1ccc(-c2ccsc2)cc1)C(=O)O.
What is the InChIKey of 2-methylpropyl-[2-(4-thiophen-3-ylphenyl)propyl]carbamic acid?
The InChIKey is RQMXUEGWQFUTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2S/c1-13(2)10-19(18(20)21)11-14(3)15-4-6-16(7-5-15)17-8-9-22-12-17/h4-9,12-14H,10-11H2,1-3H3,(H,20,21).
What are the key properties of 2-methylpropyl-[2-(4-thiophen-3-ylphenyl)propyl]carbamic acid?
2-methylpropyl-[2-(4-thiophen-3-ylphenyl)propyl]carbamic acid has a molecular weight of 317.45 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl-[2-(4-thiophen-3-ylphenyl)propyl]carbamic acid is sourced from PubChem (CID 54280590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).