1-cyclohexyl-3-[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-1-(thiophen-3-ylmethyl)urea

C18H27N3O2S — CID 125447912

IUPAC1-cyclohexyl-3-[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-1-(thiophen-3-ylmethyl)urea
SMILESCCN1C[C@@H](NC(=O)N(Cc2ccsc2)C2CCCCC2)CC1=O
InChIInChI=1S/C18H27N3O2S/c1-2-20-12-15(10-17(20)22)19-18(23)21(11-14-8-9-24-13-14)16-6-4-3-5-7-16/h8-9,13,15-16H,2-7,10-12H2,1H3,(H,19,23)/t15-/m0/s1
InChIKeyGUWPPCMTPNJZIV-HNNXBMFYSA-N
MW349.50 g/mol
LogP3.21
Rot. Bonds5

About 1-cyclohexyl-3-[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-1-(thiophen-3-ylmethyl)urea

1-cyclohexyl-3-[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-1-(thiophen-3-ylmethyl)urea (PubChem CID 125447912) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-1-(thiophen-3-ylmethyl)urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-1-(thiophen-3-ylmethyl)urea
PubChem CID125447912
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Name1-cyclohexyl-3-[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-1-(thiophen-3-ylmethyl)urea
SMILESCCN1C[C@@H](NC(=O)N(Cc2ccsc2)C2CCCCC2)CC1=O
InChIInChI=1S/C18H27N3O2S/c1-2-20-12-15(10-17(20)22)19-18(23)21(11-14-8-9-24-13-14)16-6-4-3-5-7-16/h8-9,13,15-16H,2-7,10-12H2,1H3,(H,19,23)/t15-/m0/s1
InChIKeyGUWPPCMTPNJZIV-HNNXBMFYSA-N
XLogP3.21
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-1-(thiophen-3-ylmethyl)urea?
The IUPAC name of 1-cyclohexyl-3-[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-1-(thiophen-3-ylmethyl)urea (CID 125447912) is 1-cyclohexyl-3-[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-1-(thiophen-3-ylmethyl)urea.
What is the SMILES notation for 1-cyclohexyl-3-[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-1-(thiophen-3-ylmethyl)urea?
The canonical SMILES for 1-cyclohexyl-3-[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-1-(thiophen-3-ylmethyl)urea is CCN1C[C@@H](NC(=O)N(Cc2ccsc2)C2CCCCC2)CC1=O.
What is the InChIKey of 1-cyclohexyl-3-[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-1-(thiophen-3-ylmethyl)urea?
The InChIKey is GUWPPCMTPNJZIV-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-2-20-12-15(10-17(20)22)19-18(23)21(11-14-8-9-24-13-14)16-6-4-3-5-7-16/h8-9,13,15-16H,2-7,10-12H2,1H3,(H,19,23)/t15-/m0/s1.
What are the key properties of 1-cyclohexyl-3-[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-1-(thiophen-3-ylmethyl)urea?
1-cyclohexyl-3-[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-1-(thiophen-3-ylmethyl)urea has a molecular weight of 349.50 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-1-(thiophen-3-ylmethyl)urea is sourced from PubChem (CID 125447912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).