1-[[4-[(S)-methylsulfinyl]phenyl]methyl]-3-[(2R)-2-thiophen-2-ylpropyl]urea

C16H20N2O2S2 — CID 97087435

IUPAC1-[[4-[(S)-methylsulfinyl]phenyl]methyl]-3-[(2R)-2-thiophen-2-ylpropyl]urea
SMILESC[C@H](CNC(=O)NCc1ccc([S@](C)=O)cc1)c1cccs1
InChIInChI=1S/C16H20N2O2S2/c1-12(15-4-3-9-21-15)10-17-16(19)18-11-13-5-7-14(8-6-13)22(2)20/h3-9,12H,10-11H2,1-2H3,(H2,17,18,19)/t12-,22+/m1/s1
InChIKeyFNBSYHTYAMQBMH-IPQOISQHSA-N
MW336.48 g/mol
LogP3.09
Rot. Bonds6

About 1-[[4-[(S)-methylsulfinyl]phenyl]methyl]-3-[(2R)-2-thiophen-2-ylpropyl]urea

1-[[4-[(S)-methylsulfinyl]phenyl]methyl]-3-[(2R)-2-thiophen-2-ylpropyl]urea (PubChem CID 97087435) has the molecular formula C16H20N2O2S2 and a molecular weight of 336.48 g/mol. Its IUPAC name is 1-[[4-[(S)-methylsulfinyl]phenyl]methyl]-3-[(2R)-2-thiophen-2-ylpropyl]urea.

Molecular Properties

Compound Name1-[[4-[(S)-methylsulfinyl]phenyl]methyl]-3-[(2R)-2-thiophen-2-ylpropyl]urea
PubChem CID97087435
Molecular FormulaC16H20N2O2S2
Molecular Weight336.48 g/mol
Exact Mass336.10
IUPAC Name1-[[4-[(S)-methylsulfinyl]phenyl]methyl]-3-[(2R)-2-thiophen-2-ylpropyl]urea
SMILESC[C@H](CNC(=O)NCc1ccc([S@](C)=O)cc1)c1cccs1
InChIInChI=1S/C16H20N2O2S2/c1-12(15-4-3-9-21-15)10-17-16(19)18-11-13-5-7-14(8-6-13)22(2)20/h3-9,12H,10-11H2,1-2H3,(H2,17,18,19)/t12-,22+/m1/s1
InChIKeyFNBSYHTYAMQBMH-IPQOISQHSA-N
XLogP3.09
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[[4-[(S)-methylsulfinyl]phenyl]methyl]-3-[(2R)-2-thiophen-2-ylpropyl]urea with MolForge

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Related Compounds

1-[(2R)-2-(3-methylphenyl)propyl]-3-[[4-[(R)-methylsulfinyl]phenyl]methyl]urea
CID 96562891
1-[(4-chlorophenyl)methyl]-3-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]urea
CID 95983552
1-[(4-chlorophenyl)methyl]-3-(2-hydroxy-2-thiophen-2-ylethyl)urea
CID 71782525
1-[(1-methoxycyclobutyl)methyl]-3-(2-thiophen-2-ylpropyl)urea
CID 86785501
1-[[(3R)-3-hydroxythiolan-3-yl]methyl]-3-[(2S)-2-thiophen-2-ylpropyl]urea
CID 97087400
1-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]-3-(thiophen-3-ylmethyl)urea
CID 95774033
1-benzyl-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine
CID 111790160
2-methyl-1-[(4-methylphenyl)methyl]-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111794518
1-[(2-hydroxycyclopentyl)methyl]-3-(2-thiophen-2-ylpropyl)urea
CID 71868184
1-[(4-fluorophenyl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea
CID 51291099
1-(2,3-dihydro-1H-inden-2-yl)-3-[(4-methylsulfinylphenyl)methyl]urea
CID 86791983
1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(2-thiophen-2-ylpropyl)urea
CID 111444208

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(S)-methylsulfinyl]phenyl]methyl]-3-[(2R)-2-thiophen-2-ylpropyl]urea?
The IUPAC name of 1-[[4-[(S)-methylsulfinyl]phenyl]methyl]-3-[(2R)-2-thiophen-2-ylpropyl]urea (CID 97087435) is 1-[[4-[(S)-methylsulfinyl]phenyl]methyl]-3-[(2R)-2-thiophen-2-ylpropyl]urea.
What is the SMILES notation for 1-[[4-[(S)-methylsulfinyl]phenyl]methyl]-3-[(2R)-2-thiophen-2-ylpropyl]urea?
The canonical SMILES for 1-[[4-[(S)-methylsulfinyl]phenyl]methyl]-3-[(2R)-2-thiophen-2-ylpropyl]urea is C[C@H](CNC(=O)NCc1ccc([S@](C)=O)cc1)c1cccs1.
What is the InChIKey of 1-[[4-[(S)-methylsulfinyl]phenyl]methyl]-3-[(2R)-2-thiophen-2-ylpropyl]urea?
The InChIKey is FNBSYHTYAMQBMH-IPQOISQHSA-N. The full InChI is InChI=1S/C16H20N2O2S2/c1-12(15-4-3-9-21-15)10-17-16(19)18-11-13-5-7-14(8-6-13)22(2)20/h3-9,12H,10-11H2,1-2H3,(H2,17,18,19)/t12-,22+/m1/s1.
What are the key properties of 1-[[4-[(S)-methylsulfinyl]phenyl]methyl]-3-[(2R)-2-thiophen-2-ylpropyl]urea?
1-[[4-[(S)-methylsulfinyl]phenyl]methyl]-3-[(2R)-2-thiophen-2-ylpropyl]urea has a molecular weight of 336.48 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(S)-methylsulfinyl]phenyl]methyl]-3-[(2R)-2-thiophen-2-ylpropyl]urea is sourced from PubChem (CID 97087435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).