1-cyclohexyl-3-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]urea

C17H28N3OS+ — CID 9325123

IUPAC1-cyclohexyl-3-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]urea
SMILESO=C(NC[C@H](c1cccs1)[NH+]1CCCC1)NC1CCCCC1
InChIInChI=1S/C17H27N3OS/c21-17(19-14-7-2-1-3-8-14)18-13-15(16-9-6-12-22-16)20-10-4-5-11-20/h6,9,12,14-15H,1-5,7-8,10-11,13H2,(H2,18,19,21)/p+1/t15-/m1/s1
InChIKeyHTOFETHUIUWLGJ-OAHLLOKOSA-O
MW322.50 g/mol
LogP2.10
Rot. Bonds5

About 1-cyclohexyl-3-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]urea

1-cyclohexyl-3-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]urea (PubChem CID 9325123) has the molecular formula C17H28N3OS+ and a molecular weight of 322.50 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]urea
PubChem CID9325123
Molecular FormulaC17H28N3OS+
Molecular Weight322.50 g/mol
Exact Mass322.19
IUPAC Name1-cyclohexyl-3-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]urea
SMILESO=C(NC[C@H](c1cccs1)[NH+]1CCCC1)NC1CCCCC1
InChIInChI=1S/C17H27N3OS/c21-17(19-14-7-2-1-3-8-14)18-13-15(16-9-6-12-22-16)20-10-4-5-11-20/h6,9,12,14-15H,1-5,7-8,10-11,13H2,(H2,18,19,21)/p+1/t15-/m1/s1
InChIKeyHTOFETHUIUWLGJ-OAHLLOKOSA-O
XLogP2.10
TPSA45.57 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.50
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]urea?
The IUPAC name of 1-cyclohexyl-3-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]urea (CID 9325123) is 1-cyclohexyl-3-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]urea?
The canonical SMILES for 1-cyclohexyl-3-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]urea is O=C(NC[C@H](c1cccs1)[NH+]1CCCC1)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]urea?
The InChIKey is HTOFETHUIUWLGJ-OAHLLOKOSA-O. The full InChI is InChI=1S/C17H27N3OS/c21-17(19-14-7-2-1-3-8-14)18-13-15(16-9-6-12-22-16)20-10-4-5-11-20/h6,9,12,14-15H,1-5,7-8,10-11,13H2,(H2,18,19,21)/p+1/t15-/m1/s1.
What are the key properties of 1-cyclohexyl-3-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]urea?
1-cyclohexyl-3-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]urea has a molecular weight of 322.50 g/mol, XLogP of 2.10, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]urea is sourced from PubChem (CID 9325123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).