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

C14H22N4OS — CID 97240988

IUPAC1-(3-methylsulfanylpropyl)-3-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]urea
SMILESCSCCCNC(=O)N[C@H]1CCN(c2ccccn2)C1
InChIInChI=1S/C14H22N4OS/c1-20-10-4-8-16-14(19)17-12-6-9-18(11-12)13-5-2-3-7-15-13/h2-3,5,7,12H,4,6,8-11H2,1H3,(H2,16,17,19)/t12-/m0/s1
InChIKeyOHEBCEWEWBUQHH-LBPRGKRZSA-N
MW294.42 g/mol
LogP1.71
Rot. Bonds6

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

1-(3-methylsulfanylpropyl)-3-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]urea (PubChem CID 97240988) has the molecular formula C14H22N4OS and a molecular weight of 294.42 g/mol. Its IUPAC name is 1-(3-methylsulfanylpropyl)-3-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(3-methylsulfanylpropyl)-3-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]urea
PubChem CID97240988
Molecular FormulaC14H22N4OS
Molecular Weight294.42 g/mol
Exact Mass294.15
IUPAC Name1-(3-methylsulfanylpropyl)-3-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]urea
SMILESCSCCCNC(=O)N[C@H]1CCN(c2ccccn2)C1
InChIInChI=1S/C14H22N4OS/c1-20-10-4-8-16-14(19)17-12-6-9-18(11-12)13-5-2-3-7-15-13/h2-3,5,7,12H,4,6,8-11H2,1H3,(H2,16,17,19)/t12-/m0/s1
InChIKeyOHEBCEWEWBUQHH-LBPRGKRZSA-N
XLogP1.71
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-phenylethyl)-3-(1-pyridin-2-ylpyrrolidin-3-yl)urea
CID 90621427
N-(3-methylsulfanylpropyl)-1-pyridin-2-ylpiperidin-4-amine
CID 43675357
ethane;1-methyl-3-(1-pyridin-2-ylpyrrolidin-3-yl)urea
CID 91102074
1-[2-(4-phenylpiperazin-1-yl)ethyl]-3-(1-pyridin-2-ylpyrrolidin-3-yl)urea
CID 166181043
1-(3-hydroxybutyl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea
CID 111337198
N-[2-[(1-pyridin-2-ylpyrrolidin-3-yl)carbamoylamino]ethyl]-1H-pyrazole-5-carboxamide
CID 166205676
2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethylcarbamic acid
CID 69019671
1-[(3R)-1-pyridin-2-ylpyrrolidin-3-yl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 124612268
N-[(3R)-1-pyridin-2-ylpyrrolidin-3-yl]benzamide
CID 99697085
2-methylsulfanyl-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]pyridine-3-carboxamide
CID 99875589
N-(2-methylsulfanylethyl)-1-pyridin-2-ylpiperidin-4-amine
CID 63983974
1-(4-ethoxyphenyl)-3-[(3R)-1-pyridin-2-ylpyrrolidin-3-yl]urea
CID 99713321

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfanylpropyl)-3-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]urea?
The IUPAC name of 1-(3-methylsulfanylpropyl)-3-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]urea (CID 97240988) is 1-(3-methylsulfanylpropyl)-3-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(3-methylsulfanylpropyl)-3-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]urea?
The canonical SMILES for 1-(3-methylsulfanylpropyl)-3-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]urea is CSCCCNC(=O)N[C@H]1CCN(c2ccccn2)C1.
What is the InChIKey of 1-(3-methylsulfanylpropyl)-3-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]urea?
The InChIKey is OHEBCEWEWBUQHH-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H22N4OS/c1-20-10-4-8-16-14(19)17-12-6-9-18(11-12)13-5-2-3-7-15-13/h2-3,5,7,12H,4,6,8-11H2,1H3,(H2,16,17,19)/t12-/m0/s1.
What are the key properties of 1-(3-methylsulfanylpropyl)-3-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]urea?
1-(3-methylsulfanylpropyl)-3-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]urea has a molecular weight of 294.42 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfanylpropyl)-3-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]urea is sourced from PubChem (CID 97240988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).