1-[(2S)-2-(azetidin-1-yl)-2-thiophen-3-ylethyl]-3-(2-methylphenyl)urea

C17H21N3OS — CID 100691485

IUPAC1-[(2S)-2-(azetidin-1-yl)-2-thiophen-3-ylethyl]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)NC[C@H](c1ccsc1)N1CCC1
InChIInChI=1S/C17H21N3OS/c1-13-5-2-3-6-15(13)19-17(21)18-11-16(20-8-4-9-20)14-7-10-22-12-14/h2-3,5-7,10,12,16H,4,8-9,11H2,1H3,(H2,18,19,21)/t16-/m1/s1
InChIKeyJOPNGLNRTSUZIQ-MRXNPFEDSA-N
MW315.44 g/mol
LogP3.63
Rot. Bonds5

About 1-[(2S)-2-(azetidin-1-yl)-2-thiophen-3-ylethyl]-3-(2-methylphenyl)urea

1-[(2S)-2-(azetidin-1-yl)-2-thiophen-3-ylethyl]-3-(2-methylphenyl)urea (PubChem CID 100691485) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is 1-[(2S)-2-(azetidin-1-yl)-2-thiophen-3-ylethyl]-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-[(2S)-2-(azetidin-1-yl)-2-thiophen-3-ylethyl]-3-(2-methylphenyl)urea
PubChem CID100691485
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name1-[(2S)-2-(azetidin-1-yl)-2-thiophen-3-ylethyl]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)NC[C@H](c1ccsc1)N1CCC1
InChIInChI=1S/C17H21N3OS/c1-13-5-2-3-6-15(13)19-17(21)18-11-16(20-8-4-9-20)14-7-10-22-12-14/h2-3,5-7,10,12,16H,4,8-9,11H2,1H3,(H2,18,19,21)/t16-/m1/s1
InChIKeyJOPNGLNRTSUZIQ-MRXNPFEDSA-N
XLogP3.63
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(2-methylphenyl)oxamide
CID 16932603
1-(4-methylphenyl)-3-(2-piperidin-1-yl-2-thiophen-3-ylethyl)urea
CID 16931316
2-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)propanamide
CID 16931597
1-(4-chlorophenyl)-3-[(2R)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]urea
CID 42551596
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(2-chlorophenyl)oxamide
CID 16932602
N'-(2-methoxyphenyl)-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]oxamide
CID 40848858
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(2,5-dimethylphenyl)oxamide
CID 16932607
1-(5-chloro-2-methoxyphenyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]urea
CID 30606396
N-[(2S)-2-(azetidin-1-yl)-2-thiophen-3-ylethyl]-2-(2-chlorophenyl)acetamide
CID 124761077
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]benzamide
CID 16931885
1-[(2R)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 30606381
N-(2-piperidin-1-yl-2-thiophen-3-ylethyl)propanamide
CID 16931322

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(azetidin-1-yl)-2-thiophen-3-ylethyl]-3-(2-methylphenyl)urea?
The IUPAC name of 1-[(2S)-2-(azetidin-1-yl)-2-thiophen-3-ylethyl]-3-(2-methylphenyl)urea (CID 100691485) is 1-[(2S)-2-(azetidin-1-yl)-2-thiophen-3-ylethyl]-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-[(2S)-2-(azetidin-1-yl)-2-thiophen-3-ylethyl]-3-(2-methylphenyl)urea?
The canonical SMILES for 1-[(2S)-2-(azetidin-1-yl)-2-thiophen-3-ylethyl]-3-(2-methylphenyl)urea is Cc1ccccc1NC(=O)NC[C@H](c1ccsc1)N1CCC1.
What is the InChIKey of 1-[(2S)-2-(azetidin-1-yl)-2-thiophen-3-ylethyl]-3-(2-methylphenyl)urea?
The InChIKey is JOPNGLNRTSUZIQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-13-5-2-3-6-15(13)19-17(21)18-11-16(20-8-4-9-20)14-7-10-22-12-14/h2-3,5-7,10,12,16H,4,8-9,11H2,1H3,(H2,18,19,21)/t16-/m1/s1.
What are the key properties of 1-[(2S)-2-(azetidin-1-yl)-2-thiophen-3-ylethyl]-3-(2-methylphenyl)urea?
1-[(2S)-2-(azetidin-1-yl)-2-thiophen-3-ylethyl]-3-(2-methylphenyl)urea has a molecular weight of 315.44 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(azetidin-1-yl)-2-thiophen-3-ylethyl]-3-(2-methylphenyl)urea is sourced from PubChem (CID 100691485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).