1-[(3R)-3-hydroxybutyl]-1-methyl-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea

C13H22N2O2S — CID 97324984

IUPAC1-[(3R)-3-hydroxybutyl]-1-methyl-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea
SMILESC[C@@H](O)CCN(C)C(=O)N[C@@H](C)Cc1ccsc1
InChIInChI=1S/C13H22N2O2S/c1-10(8-12-5-7-18-9-12)14-13(17)15(3)6-4-11(2)16/h5,7,9-11,16H,4,6,8H2,1-3H3,(H,14,17)/t10-,11+/m0/s1
InChIKeyFZALFZLGCKCXSU-WDEREUQCSA-N
MW270.40 g/mol
LogP2.09
Rot. Bonds6

About 1-[(3R)-3-hydroxybutyl]-1-methyl-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea

1-[(3R)-3-hydroxybutyl]-1-methyl-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea (PubChem CID 97324984) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 1-[(3R)-3-hydroxybutyl]-1-methyl-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea.

Molecular Properties

Compound Name1-[(3R)-3-hydroxybutyl]-1-methyl-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea
PubChem CID97324984
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name1-[(3R)-3-hydroxybutyl]-1-methyl-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea
SMILESC[C@@H](O)CCN(C)C(=O)N[C@@H](C)Cc1ccsc1
InChIInChI=1S/C13H22N2O2S/c1-10(8-12-5-7-18-9-12)14-13(17)15(3)6-4-11(2)16/h5,7,9-11,16H,4,6,8H2,1-3H3,(H,14,17)/t10-,11+/m0/s1
InChIKeyFZALFZLGCKCXSU-WDEREUQCSA-N
XLogP2.09
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[methyl(thiophen-3-ylmethyl)amino]butan-2-ol
CID 115883116
3-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid
CID 61197737
N-(3-hydroxybutyl)-N-methylthiophene-3-carboxamide
CID 111695384
1-methyl-3-propan-2-yl-1-(thiophen-3-ylmethyl)urea
CID 53016506
N-(1-thiophen-3-ylpropan-2-yl)prop-2-enamide
CID 61473728
(2S)-2-amino-3-methyl-N-(1-thiophen-3-ylpropan-2-yl)butanamide
CID 61474644
2-amino-N-(1-thiophen-3-ylpropan-2-yl)butanediamide
CID 54954197
(2S)-2-hydroxy-4-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)butanoic acid
CID 107838978
2-[cyclopentyl(1-thiophen-3-ylpropan-2-ylcarbamoyl)amino]acetic acid
CID 61475485
4-hydroxy-2-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)butanoic acid
CID 61475780
3-amino-N-(1-thiophen-3-ylpropan-2-yl)thiophene-2-carboxamide
CID 54952813
3,3-dimethyl-5-oxo-5-(1-thiophen-3-ylpropan-2-ylamino)pentanoic acid
CID 62934254

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-hydroxybutyl]-1-methyl-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea?
The IUPAC name of 1-[(3R)-3-hydroxybutyl]-1-methyl-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea (CID 97324984) is 1-[(3R)-3-hydroxybutyl]-1-methyl-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea.
What is the SMILES notation for 1-[(3R)-3-hydroxybutyl]-1-methyl-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea?
The canonical SMILES for 1-[(3R)-3-hydroxybutyl]-1-methyl-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea is C[C@@H](O)CCN(C)C(=O)N[C@@H](C)Cc1ccsc1.
What is the InChIKey of 1-[(3R)-3-hydroxybutyl]-1-methyl-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea?
The InChIKey is FZALFZLGCKCXSU-WDEREUQCSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-10(8-12-5-7-18-9-12)14-13(17)15(3)6-4-11(2)16/h5,7,9-11,16H,4,6,8H2,1-3H3,(H,14,17)/t10-,11+/m0/s1.
What are the key properties of 1-[(3R)-3-hydroxybutyl]-1-methyl-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea?
1-[(3R)-3-hydroxybutyl]-1-methyl-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea has a molecular weight of 270.40 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-hydroxybutyl]-1-methyl-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea is sourced from PubChem (CID 97324984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).