3-[[(3R)-1-cyclopropylpyrrolidin-3-yl]methyl]-1-methyl-1-(2-phenylsulfanylethyl)urea

C18H27N3OS — CID 125437328

IUPAC3-[[(3R)-1-cyclopropylpyrrolidin-3-yl]methyl]-1-methyl-1-(2-phenylsulfanylethyl)urea
SMILESCN(CCSc1ccccc1)C(=O)NC[C@H]1CCN(C2CC2)C1
InChIInChI=1S/C18H27N3OS/c1-20(11-12-23-17-5-3-2-4-6-17)18(22)19-13-15-9-10-21(14-15)16-7-8-16/h2-6,15-16H,7-14H2,1H3,(H,19,22)/t15-/m1/s1
InChIKeyGDPIIUXVAXDZKP-OAHLLOKOSA-N
MW333.50 g/mol
LogP2.90
Rot. Bonds7

About 3-[[(3R)-1-cyclopropylpyrrolidin-3-yl]methyl]-1-methyl-1-(2-phenylsulfanylethyl)urea

3-[[(3R)-1-cyclopropylpyrrolidin-3-yl]methyl]-1-methyl-1-(2-phenylsulfanylethyl)urea (PubChem CID 125437328) has the molecular formula C18H27N3OS and a molecular weight of 333.50 g/mol. Its IUPAC name is 3-[[(3R)-1-cyclopropylpyrrolidin-3-yl]methyl]-1-methyl-1-(2-phenylsulfanylethyl)urea.

Molecular Properties

Compound Name3-[[(3R)-1-cyclopropylpyrrolidin-3-yl]methyl]-1-methyl-1-(2-phenylsulfanylethyl)urea
PubChem CID125437328
Molecular FormulaC18H27N3OS
Molecular Weight333.50 g/mol
Exact Mass333.19
IUPAC Name3-[[(3R)-1-cyclopropylpyrrolidin-3-yl]methyl]-1-methyl-1-(2-phenylsulfanylethyl)urea
SMILESCN(CCSc1ccccc1)C(=O)NC[C@H]1CCN(C2CC2)C1
InChIInChI=1S/C18H27N3OS/c1-20(11-12-23-17-5-3-2-4-6-17)18(22)19-13-15-9-10-21(14-15)16-7-8-16/h2-6,15-16H,7-14H2,1H3,(H,19,22)/t15-/m1/s1
InChIKeyGDPIIUXVAXDZKP-OAHLLOKOSA-N
XLogP2.90
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-benzofuran-2-ylmethyl)-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-methylurea
CID 71865742
(2R)-2-amino-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-phenylacetamide
CID 61180690
1-methyl-3-[(3S)-1-methyl-6-oxopiperidin-3-yl]-1-(2-phenylsulfanylethyl)urea
CID 126435010
3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273800
N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-4-methylsulfanylbenzamide
CID 78870756
N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-oxobutanamide
CID 60975912
N-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-2-fluorobenzamide
CID 93422584
1-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-3-[[(1S,2R)-2-phenylcyclopropyl]methyl]urea
CID 97081608
3-phenylsulfanyl-N-[[1-[(3S)-thiolan-3-yl]piperidin-4-yl]methyl]propanamide
CID 100682032
3-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-3-oxopropanoic acid
CID 62231885
N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylthiophene-2-carboxamide
CID 60567051
N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-5-methyl-1-phenyltriazole-4-carboxamide
CID 138999013

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-1-cyclopropylpyrrolidin-3-yl]methyl]-1-methyl-1-(2-phenylsulfanylethyl)urea?
The IUPAC name of 3-[[(3R)-1-cyclopropylpyrrolidin-3-yl]methyl]-1-methyl-1-(2-phenylsulfanylethyl)urea (CID 125437328) is 3-[[(3R)-1-cyclopropylpyrrolidin-3-yl]methyl]-1-methyl-1-(2-phenylsulfanylethyl)urea.
What is the SMILES notation for 3-[[(3R)-1-cyclopropylpyrrolidin-3-yl]methyl]-1-methyl-1-(2-phenylsulfanylethyl)urea?
The canonical SMILES for 3-[[(3R)-1-cyclopropylpyrrolidin-3-yl]methyl]-1-methyl-1-(2-phenylsulfanylethyl)urea is CN(CCSc1ccccc1)C(=O)NC[C@H]1CCN(C2CC2)C1.
What is the InChIKey of 3-[[(3R)-1-cyclopropylpyrrolidin-3-yl]methyl]-1-methyl-1-(2-phenylsulfanylethyl)urea?
The InChIKey is GDPIIUXVAXDZKP-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H27N3OS/c1-20(11-12-23-17-5-3-2-4-6-17)18(22)19-13-15-9-10-21(14-15)16-7-8-16/h2-6,15-16H,7-14H2,1H3,(H,19,22)/t15-/m1/s1.
What are the key properties of 3-[[(3R)-1-cyclopropylpyrrolidin-3-yl]methyl]-1-methyl-1-(2-phenylsulfanylethyl)urea?
3-[[(3R)-1-cyclopropylpyrrolidin-3-yl]methyl]-1-methyl-1-(2-phenylsulfanylethyl)urea has a molecular weight of 333.50 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-1-cyclopropylpyrrolidin-3-yl]methyl]-1-methyl-1-(2-phenylsulfanylethyl)urea is sourced from PubChem (CID 125437328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).