1-cyclohexyl-3-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)urea

C18H29N3OS — CID 3542429

IUPAC1-cyclohexyl-3-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)urea
SMILESCC(NC(=O)NC1CCCCC1)C(c1cccs1)N1CCCC1
InChIInChI=1S/C18H29N3OS/c1-14(19-18(22)20-15-8-3-2-4-9-15)17(16-10-7-13-23-16)21-11-5-6-12-21/h7,10,13-15,17H,2-6,8-9,11-12H2,1H3,(H2,19,20,22)
InChIKeyKSCYWXNRJYTFMU-UHFFFAOYSA-N
MW335.52 g/mol
LogP3.91
Rot. Bonds5

About 1-cyclohexyl-3-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)urea

1-cyclohexyl-3-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)urea (PubChem CID 3542429) has the molecular formula C18H29N3OS and a molecular weight of 335.52 g/mol. Its IUPAC name is 1-cyclohexyl-3-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)urea.

Molecular Properties

Compound Name1-cyclohexyl-3-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)urea
PubChem CID3542429
Molecular FormulaC18H29N3OS
Molecular Weight335.52 g/mol
Exact Mass335.20
IUPAC Name1-cyclohexyl-3-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)urea
SMILESCC(NC(=O)NC1CCCCC1)C(c1cccs1)N1CCCC1
InChIInChI=1S/C18H29N3OS/c1-14(19-18(22)20-15-8-3-2-4-9-15)17(16-10-7-13-23-16)21-11-5-6-12-21/h7,10,13-15,17H,2-6,8-9,11-12H2,1H3,(H2,19,20,22)
InChIKeyKSCYWXNRJYTFMU-UHFFFAOYSA-N
XLogP3.91
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.52
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)urea?
The IUPAC name of 1-cyclohexyl-3-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)urea (CID 3542429) is 1-cyclohexyl-3-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)urea.
What is the SMILES notation for 1-cyclohexyl-3-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)urea?
The canonical SMILES for 1-cyclohexyl-3-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)urea is CC(NC(=O)NC1CCCCC1)C(c1cccs1)N1CCCC1.
What is the InChIKey of 1-cyclohexyl-3-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)urea?
The InChIKey is KSCYWXNRJYTFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3OS/c1-14(19-18(22)20-15-8-3-2-4-9-15)17(16-10-7-13-23-16)21-11-5-6-12-21/h7,10,13-15,17H,2-6,8-9,11-12H2,1H3,(H2,19,20,22).
What are the key properties of 1-cyclohexyl-3-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)urea?
1-cyclohexyl-3-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)urea has a molecular weight of 335.52 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)urea is sourced from PubChem (CID 3542429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).