1-(3-methylbutyl)-3-phenyl-1-(1-thiophen-2-ylethyl)urea

C18H24N2OS — CID 4293943

IUPAC1-(3-methylbutyl)-3-phenyl-1-(1-thiophen-2-ylethyl)urea
SMILESCC(C)CCN(C(=O)Nc1ccccc1)C(C)c1cccs1
InChIInChI=1S/C18H24N2OS/c1-14(2)11-12-20(15(3)17-10-7-13-22-17)18(21)19-16-8-5-4-6-9-16/h4-10,13-15H,11-12H2,1-3H3,(H,19,21)
InChIKeyPRCYZHCHUSVQNX-UHFFFAOYSA-N
MW316.47 g/mol
LogP5.39
Rot. Bonds6

About 1-(3-methylbutyl)-3-phenyl-1-(1-thiophen-2-ylethyl)urea

1-(3-methylbutyl)-3-phenyl-1-(1-thiophen-2-ylethyl)urea (PubChem CID 4293943) has the molecular formula C18H24N2OS and a molecular weight of 316.47 g/mol. Its IUPAC name is 1-(3-methylbutyl)-3-phenyl-1-(1-thiophen-2-ylethyl)urea.

Molecular Properties

Compound Name1-(3-methylbutyl)-3-phenyl-1-(1-thiophen-2-ylethyl)urea
PubChem CID4293943
Molecular FormulaC18H24N2OS
Molecular Weight316.47 g/mol
Exact Mass316.16
IUPAC Name1-(3-methylbutyl)-3-phenyl-1-(1-thiophen-2-ylethyl)urea
SMILESCC(C)CCN(C(=O)Nc1ccccc1)C(C)c1cccs1
InChIInChI=1S/C18H24N2OS/c1-14(2)11-12-20(15(3)17-10-7-13-22-17)18(21)19-16-8-5-4-6-9-16/h4-10,13-15H,11-12H2,1-3H3,(H,19,21)
InChIKeyPRCYZHCHUSVQNX-UHFFFAOYSA-N
XLogP5.39
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.47
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-3-phenyl-1-(1-thiophen-2-ylethyl)urea?
The IUPAC name of 1-(3-methylbutyl)-3-phenyl-1-(1-thiophen-2-ylethyl)urea (CID 4293943) is 1-(3-methylbutyl)-3-phenyl-1-(1-thiophen-2-ylethyl)urea.
What is the SMILES notation for 1-(3-methylbutyl)-3-phenyl-1-(1-thiophen-2-ylethyl)urea?
The canonical SMILES for 1-(3-methylbutyl)-3-phenyl-1-(1-thiophen-2-ylethyl)urea is CC(C)CCN(C(=O)Nc1ccccc1)C(C)c1cccs1.
What is the InChIKey of 1-(3-methylbutyl)-3-phenyl-1-(1-thiophen-2-ylethyl)urea?
The InChIKey is PRCYZHCHUSVQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2OS/c1-14(2)11-12-20(15(3)17-10-7-13-22-17)18(21)19-16-8-5-4-6-9-16/h4-10,13-15H,11-12H2,1-3H3,(H,19,21).
What are the key properties of 1-(3-methylbutyl)-3-phenyl-1-(1-thiophen-2-ylethyl)urea?
1-(3-methylbutyl)-3-phenyl-1-(1-thiophen-2-ylethyl)urea has a molecular weight of 316.47 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-3-phenyl-1-(1-thiophen-2-ylethyl)urea is sourced from PubChem (CID 4293943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).