1-(3-methylsulfanylphenyl)-3-[(2R)-pentan-2-yl]urea

C13H20N2OS — CID 51928205

IUPAC1-(3-methylsulfanylphenyl)-3-[(2R)-pentan-2-yl]urea
SMILESCCC[C@@H](C)NC(=O)Nc1cccc(SC)c1
InChIInChI=1S/C13H20N2OS/c1-4-6-10(2)14-13(16)15-11-7-5-8-12(9-11)17-3/h5,7-10H,4,6H2,1-3H3,(H2,14,15,16)/t10-/m1/s1
InChIKeyUSAJVVZQTPVBOB-SNVBAGLBSA-N
MW252.38 g/mol
LogP3.72
Rot. Bonds5

About 1-(3-methylsulfanylphenyl)-3-[(2R)-pentan-2-yl]urea

1-(3-methylsulfanylphenyl)-3-[(2R)-pentan-2-yl]urea (PubChem CID 51928205) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 1-(3-methylsulfanylphenyl)-3-[(2R)-pentan-2-yl]urea.

Molecular Properties

Compound Name1-(3-methylsulfanylphenyl)-3-[(2R)-pentan-2-yl]urea
PubChem CID51928205
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name1-(3-methylsulfanylphenyl)-3-[(2R)-pentan-2-yl]urea
SMILESCCC[C@@H](C)NC(=O)Nc1cccc(SC)c1
InChIInChI=1S/C13H20N2OS/c1-4-6-10(2)14-13(16)15-11-7-5-8-12(9-11)17-3/h5,7-10H,4,6H2,1-3H3,(H2,14,15,16)/t10-/m1/s1
InChIKeyUSAJVVZQTPVBOB-SNVBAGLBSA-N
XLogP3.72
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-butan-2-yl-3-(3-methylsulfanylphenyl)urea
CID 17087558
(2S)-2-[(3-methylsulfanylphenyl)carbamoylamino]pentanoic acid
CID 107565890
methyl N-[3-[[(2S)-pentan-2-yl]carbamoylamino]phenyl]carbamate
CID 94152562
(2S)-3-methyl-2-[(3-methylsulfanylphenyl)carbamoylamino]butanoic acid
CID 61181842
(2S,3R)-3-hydroxy-2-[(3-methylsulfanylphenyl)carbamoylamino]butanoic acid
CID 104965710
1-(2-hydroxy-1-phenylethyl)-3-(3-methylsulfanylphenyl)urea
CID 72688100
1-(2,6-diethylphenyl)-3-(3-methylsulfanylphenyl)urea
CID 112839944
2-methyl-5-[(3-methylsulfanylphenyl)carbamoylamino]pentanoic acid
CID 104686088
1-(3-methylsulfanylphenyl)-3-(1-pyridin-2-ylethyl)urea
CID 17182597
1-(3,4-dichlorophenyl)-3-[(2S)-pentan-2-yl]urea
CID 41098235
2-[(3-methylsulfanylphenyl)carbamoylamino]acetic acid
CID 43445764
2-butylsulfanyl-N-(3-methylsulfanylphenyl)acetamide
CID 112781325

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfanylphenyl)-3-[(2R)-pentan-2-yl]urea?
The IUPAC name of 1-(3-methylsulfanylphenyl)-3-[(2R)-pentan-2-yl]urea (CID 51928205) is 1-(3-methylsulfanylphenyl)-3-[(2R)-pentan-2-yl]urea.
What is the SMILES notation for 1-(3-methylsulfanylphenyl)-3-[(2R)-pentan-2-yl]urea?
The canonical SMILES for 1-(3-methylsulfanylphenyl)-3-[(2R)-pentan-2-yl]urea is CCC[C@@H](C)NC(=O)Nc1cccc(SC)c1.
What is the InChIKey of 1-(3-methylsulfanylphenyl)-3-[(2R)-pentan-2-yl]urea?
The InChIKey is USAJVVZQTPVBOB-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-4-6-10(2)14-13(16)15-11-7-5-8-12(9-11)17-3/h5,7-10H,4,6H2,1-3H3,(H2,14,15,16)/t10-/m1/s1.
What are the key properties of 1-(3-methylsulfanylphenyl)-3-[(2R)-pentan-2-yl]urea?
1-(3-methylsulfanylphenyl)-3-[(2R)-pentan-2-yl]urea has a molecular weight of 252.38 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfanylphenyl)-3-[(2R)-pentan-2-yl]urea is sourced from PubChem (CID 51928205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).