1-methyl-3-[2-[(3S)-3-phenylpyrrolidin-1-yl]ethyl]-1-(thiophen-2-ylmethyl)urea

C19H25N3OS — CID 126439177

IUPAC1-methyl-3-[2-[(3S)-3-phenylpyrrolidin-1-yl]ethyl]-1-(thiophen-2-ylmethyl)urea
SMILESCN(Cc1cccs1)C(=O)NCCN1CC[C@@H](c2ccccc2)C1
InChIInChI=1S/C19H25N3OS/c1-21(15-18-8-5-13-24-18)19(23)20-10-12-22-11-9-17(14-22)16-6-3-2-4-7-16/h2-8,13,17H,9-12,14-15H2,1H3,(H,20,23)/t17-/m1/s1
InChIKeyQVRXITDYGOKBKI-QGZVFWFLSA-N
MW343.50 g/mol
LogP3.38
Rot. Bonds6

About 1-methyl-3-[2-[(3S)-3-phenylpyrrolidin-1-yl]ethyl]-1-(thiophen-2-ylmethyl)urea

1-methyl-3-[2-[(3S)-3-phenylpyrrolidin-1-yl]ethyl]-1-(thiophen-2-ylmethyl)urea (PubChem CID 126439177) has the molecular formula C19H25N3OS and a molecular weight of 343.50 g/mol. Its IUPAC name is 1-methyl-3-[2-[(3S)-3-phenylpyrrolidin-1-yl]ethyl]-1-(thiophen-2-ylmethyl)urea.

Molecular Properties

Compound Name1-methyl-3-[2-[(3S)-3-phenylpyrrolidin-1-yl]ethyl]-1-(thiophen-2-ylmethyl)urea
PubChem CID126439177
Molecular FormulaC19H25N3OS
Molecular Weight343.50 g/mol
Exact Mass343.17
IUPAC Name1-methyl-3-[2-[(3S)-3-phenylpyrrolidin-1-yl]ethyl]-1-(thiophen-2-ylmethyl)urea
SMILESCN(Cc1cccs1)C(=O)NCCN1CC[C@@H](c2ccccc2)C1
InChIInChI=1S/C19H25N3OS/c1-21(15-18-8-5-13-24-18)19(23)20-10-12-22-11-9-17(14-22)16-6-3-2-4-7-16/h2-8,13,17H,9-12,14-15H2,1H3,(H,20,23)/t17-/m1/s1
InChIKeyQVRXITDYGOKBKI-QGZVFWFLSA-N
XLogP3.38
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-[2-[(3R)-3-phenylpiperidin-1-yl]ethyl]urea
CID 126442624
1-[(1-ethylimidazol-2-yl)methyl]-1-methyl-3-[2-[(3R)-3-phenylpiperidin-1-yl]ethyl]urea
CID 126427674
(3R)-3-phenyl-N-(thiophen-2-ylmethyl)pyrrolidine-1-carboxamide
CID 51895132
4-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]butanoic acid
CID 61197339
3-ethyl-1-methyl-1-(thiophen-2-ylmethyl)urea
CID 53016484
methyl 1-[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]piperidine-4-carboxylate
CID 60642529
2-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 62372272
2-(4-hydroxy-3-methylpiperidin-1-yl)-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 114681156
1-methyl-3-phenyl-1-(thiophen-2-ylmethyl)urea
CID 27868226
1-methyl-1-(1-methylpiperidin-4-yl)-3-(2-thiophen-2-ylethyl)urea
CID 59684905
2-phenoxy-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]propanamide
CID 121110194
1-methyl-6-oxo-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pyridine-3-carboxamide
CID 74246029

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-[(3S)-3-phenylpyrrolidin-1-yl]ethyl]-1-(thiophen-2-ylmethyl)urea?
The IUPAC name of 1-methyl-3-[2-[(3S)-3-phenylpyrrolidin-1-yl]ethyl]-1-(thiophen-2-ylmethyl)urea (CID 126439177) is 1-methyl-3-[2-[(3S)-3-phenylpyrrolidin-1-yl]ethyl]-1-(thiophen-2-ylmethyl)urea.
What is the SMILES notation for 1-methyl-3-[2-[(3S)-3-phenylpyrrolidin-1-yl]ethyl]-1-(thiophen-2-ylmethyl)urea?
The canonical SMILES for 1-methyl-3-[2-[(3S)-3-phenylpyrrolidin-1-yl]ethyl]-1-(thiophen-2-ylmethyl)urea is CN(Cc1cccs1)C(=O)NCCN1CC[C@@H](c2ccccc2)C1.
What is the InChIKey of 1-methyl-3-[2-[(3S)-3-phenylpyrrolidin-1-yl]ethyl]-1-(thiophen-2-ylmethyl)urea?
The InChIKey is QVRXITDYGOKBKI-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H25N3OS/c1-21(15-18-8-5-13-24-18)19(23)20-10-12-22-11-9-17(14-22)16-6-3-2-4-7-16/h2-8,13,17H,9-12,14-15H2,1H3,(H,20,23)/t17-/m1/s1.
What are the key properties of 1-methyl-3-[2-[(3S)-3-phenylpyrrolidin-1-yl]ethyl]-1-(thiophen-2-ylmethyl)urea?
1-methyl-3-[2-[(3S)-3-phenylpyrrolidin-1-yl]ethyl]-1-(thiophen-2-ylmethyl)urea has a molecular weight of 343.50 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-[(3S)-3-phenylpyrrolidin-1-yl]ethyl]-1-(thiophen-2-ylmethyl)urea is sourced from PubChem (CID 126439177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).