3-[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]-1-methyl-1-[(2S)-1-methylsulfonylpropan-2-yl]urea

C14H24N2O3S2 — CID 97067920

IUPAC3-[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]-1-methyl-1-[(2S)-1-methylsulfonylpropan-2-yl]urea
SMILESCc1cc([C@@H](C)NC(=O)N(C)[C@@H](C)CS(C)(=O)=O)c(C)s1
InChIInChI=1S/C14H24N2O3S2/c1-9(8-21(6,18)19)16(5)14(17)15-11(3)13-7-10(2)20-12(13)4/h7,9,11H,8H2,1-6H3,(H,15,17)/t9-,11+/m0/s1
InChIKeyDXCKPPQKFUNJNM-GXSJLCMTSA-N
MW332.49 g/mol
LogP2.50
Rot. Bonds5

About 3-[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]-1-methyl-1-[(2S)-1-methylsulfonylpropan-2-yl]urea

3-[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]-1-methyl-1-[(2S)-1-methylsulfonylpropan-2-yl]urea (PubChem CID 97067920) has the molecular formula C14H24N2O3S2 and a molecular weight of 332.49 g/mol. Its IUPAC name is 3-[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]-1-methyl-1-[(2S)-1-methylsulfonylpropan-2-yl]urea.

Molecular Properties

Compound Name3-[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]-1-methyl-1-[(2S)-1-methylsulfonylpropan-2-yl]urea
PubChem CID97067920
Molecular FormulaC14H24N2O3S2
Molecular Weight332.49 g/mol
Exact Mass332.12
IUPAC Name3-[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]-1-methyl-1-[(2S)-1-methylsulfonylpropan-2-yl]urea
SMILESCc1cc([C@@H](C)NC(=O)N(C)[C@@H](C)CS(C)(=O)=O)c(C)s1
InChIInChI=1S/C14H24N2O3S2/c1-9(8-21(6,18)19)16(5)14(17)15-11(3)13-7-10(2)20-12(13)4/h7,9,11H,8H2,1-6H3,(H,15,17)/t9-,11+/m0/s1
InChIKeyDXCKPPQKFUNJNM-GXSJLCMTSA-N
XLogP2.50
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]-1-methyl-1-[(2S)-1-methylsulfonylpropan-2-yl]urea?
The IUPAC name of 3-[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]-1-methyl-1-[(2S)-1-methylsulfonylpropan-2-yl]urea (CID 97067920) is 3-[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]-1-methyl-1-[(2S)-1-methylsulfonylpropan-2-yl]urea.
What is the SMILES notation for 3-[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]-1-methyl-1-[(2S)-1-methylsulfonylpropan-2-yl]urea?
The canonical SMILES for 3-[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]-1-methyl-1-[(2S)-1-methylsulfonylpropan-2-yl]urea is Cc1cc([C@@H](C)NC(=O)N(C)[C@@H](C)CS(C)(=O)=O)c(C)s1.
What is the InChIKey of 3-[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]-1-methyl-1-[(2S)-1-methylsulfonylpropan-2-yl]urea?
The InChIKey is DXCKPPQKFUNJNM-GXSJLCMTSA-N. The full InChI is InChI=1S/C14H24N2O3S2/c1-9(8-21(6,18)19)16(5)14(17)15-11(3)13-7-10(2)20-12(13)4/h7,9,11H,8H2,1-6H3,(H,15,17)/t9-,11+/m0/s1.
What are the key properties of 3-[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]-1-methyl-1-[(2S)-1-methylsulfonylpropan-2-yl]urea?
3-[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]-1-methyl-1-[(2S)-1-methylsulfonylpropan-2-yl]urea has a molecular weight of 332.49 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]-1-methyl-1-[(2S)-1-methylsulfonylpropan-2-yl]urea is sourced from PubChem (CID 97067920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).