1-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-3-[(2R)-2-methylsulfanylpropyl]urea

C16H26N4OS — CID 129335009

IUPAC1-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-3-[(2R)-2-methylsulfanylpropyl]urea
SMILESCS[C@H](C)CNC(=O)NC[C@@H]1CCN(C)[C@H]1c1cccnc1
InChIInChI=1S/C16H26N4OS/c1-12(22-3)9-18-16(21)19-11-14-6-8-20(2)15(14)13-5-4-7-17-10-13/h4-5,7,10,12,14-15H,6,8-9,11H2,1-3H3,(H2,18,19,21)/t12-,14+,15+/m1/s1
InChIKeyOOQJEBSAWOBCPD-SNPRPXQTSA-N
MW322.48 g/mol
LogP2.13
Rot. Bonds6

About 1-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-3-[(2R)-2-methylsulfanylpropyl]urea

1-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-3-[(2R)-2-methylsulfanylpropyl]urea (PubChem CID 129335009) has the molecular formula C16H26N4OS and a molecular weight of 322.48 g/mol. Its IUPAC name is 1-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-3-[(2R)-2-methylsulfanylpropyl]urea.

Molecular Properties

Compound Name1-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-3-[(2R)-2-methylsulfanylpropyl]urea
PubChem CID129335009
Molecular FormulaC16H26N4OS
Molecular Weight322.48 g/mol
Exact Mass322.18
IUPAC Name1-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-3-[(2R)-2-methylsulfanylpropyl]urea
SMILESCS[C@H](C)CNC(=O)NC[C@@H]1CCN(C)[C@H]1c1cccnc1
InChIInChI=1S/C16H26N4OS/c1-12(22-3)9-18-16(21)19-11-14-6-8-20(2)15(14)13-5-4-7-17-10-13/h4-5,7,10,12,14-15H,6,8-9,11H2,1-3H3,(H2,18,19,21)/t12-,14+,15+/m1/s1
InChIKeyOOQJEBSAWOBCPD-SNPRPXQTSA-N
XLogP2.13
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.48
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-3-(2-pyrrol-1-ylethyl)urea
CID 128998866
1-[(2-methylpyrazol-3-yl)methyl]-3-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]urea
CID 128974623
1-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]urea
CID 128989505
1-[(1S)-1-cyclopropyl-2-methoxyethyl]-3-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]urea
CID 129340545
1-(3-fluoro-4-pyridinyl)-3-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]urea
CID 128992914
2-(cyclopropylmethoxy)-N-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]propanamide
CID 128970530
1-(4,5-dimethyl-1,3-oxazol-2-yl)-3-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]urea
CID 128993502
N-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]furan-3-carboxamide
CID 129006338
3-ethyl-1-methyl-N-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]pyrazole-4-carboxamide
CID 128968305
N-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide
CID 129006335
N-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-2-thiophen-2-ylacetamide
CID 128968522
N-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-1H-1,2,4-triazole-5-carboxamide
CID 128992536

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-3-[(2R)-2-methylsulfanylpropyl]urea?
The IUPAC name of 1-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-3-[(2R)-2-methylsulfanylpropyl]urea (CID 129335009) is 1-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-3-[(2R)-2-methylsulfanylpropyl]urea.
What is the SMILES notation for 1-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-3-[(2R)-2-methylsulfanylpropyl]urea?
The canonical SMILES for 1-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-3-[(2R)-2-methylsulfanylpropyl]urea is CS[C@H](C)CNC(=O)NC[C@@H]1CCN(C)[C@H]1c1cccnc1.
What is the InChIKey of 1-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-3-[(2R)-2-methylsulfanylpropyl]urea?
The InChIKey is OOQJEBSAWOBCPD-SNPRPXQTSA-N. The full InChI is InChI=1S/C16H26N4OS/c1-12(22-3)9-18-16(21)19-11-14-6-8-20(2)15(14)13-5-4-7-17-10-13/h4-5,7,10,12,14-15H,6,8-9,11H2,1-3H3,(H2,18,19,21)/t12-,14+,15+/m1/s1.
What are the key properties of 1-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-3-[(2R)-2-methylsulfanylpropyl]urea?
1-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-3-[(2R)-2-methylsulfanylpropyl]urea has a molecular weight of 322.48 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-3-[(2R)-2-methylsulfanylpropyl]urea is sourced from PubChem (CID 129335009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).