1-[(2S)-1-hydroxybutan-2-yl]-3-(2-thiophen-3-ylpropyl)urea

C12H20N2O2S — CID 91661697

IUPAC1-[(2S)-1-hydroxybutan-2-yl]-3-(2-thiophen-3-ylpropyl)urea
SMILESCC[C@@H](CO)NC(=O)NCC(C)c1ccsc1
InChIInChI=1S/C12H20N2O2S/c1-3-11(7-15)14-12(16)13-6-9(2)10-4-5-17-8-10/h4-5,8-9,11,15H,3,6-7H2,1-2H3,(H2,13,14,16)/t9?,11-/m0/s1
InChIKeyCCEJRNSJLGYXPE-UMJHXOGRSA-N
MW256.37 g/mol
LogP1.92
Rot. Bonds6

About 1-[(2S)-1-hydroxybutan-2-yl]-3-(2-thiophen-3-ylpropyl)urea

1-[(2S)-1-hydroxybutan-2-yl]-3-(2-thiophen-3-ylpropyl)urea (PubChem CID 91661697) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 1-[(2S)-1-hydroxybutan-2-yl]-3-(2-thiophen-3-ylpropyl)urea.

Molecular Properties

Compound Name1-[(2S)-1-hydroxybutan-2-yl]-3-(2-thiophen-3-ylpropyl)urea
PubChem CID91661697
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name1-[(2S)-1-hydroxybutan-2-yl]-3-(2-thiophen-3-ylpropyl)urea
SMILESCC[C@@H](CO)NC(=O)NCC(C)c1ccsc1
InChIInChI=1S/C12H20N2O2S/c1-3-11(7-15)14-12(16)13-6-9(2)10-4-5-17-8-10/h4-5,8-9,11,15H,3,6-7H2,1-2H3,(H2,13,14,16)/t9?,11-/m0/s1
InChIKeyCCEJRNSJLGYXPE-UMJHXOGRSA-N
XLogP1.92
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-Cyclopropyl-1-hydroxypropan-2-yl)-3-[(2,5-dimethylthiophen-3-yl)methyl]urea
CID 75427114
1-Methyl-1-(4-methylpentan-2-yl)-3-(1-thiophen-3-ylpropan-2-yl)urea
CID 71887667
1-(2-Hydroxy-2-thiophen-3-ylpropyl)-3-(thian-4-yl)urea
CID 72002875
1-(1-Hydroxy-3-methylpentan-3-yl)-3-(2-thiophen-3-ylpropyl)urea
CID 75385788
1-(3-Hydroxybutyl)-1-methyl-3-(1-thiophen-3-ylpropan-2-yl)urea
CID 75429935
N-[(2S)-1-hydroxypropan-2-yl]-2-thiophen-3-ylpropanamide
CID 75430621
1-[(2-Hydroxycyclohexyl)methyl]-1-methyl-3-(2-thiophen-3-ylethyl)urea
CID 75483881
4-ethyl-4-(hydroxymethyl)-N-(2-thiophen-3-ylethyl)piperidine-1-carboxamide
CID 84595189
1,1-Diethyl-3-(2-hydroxy-2-thiophen-3-ylethyl)urea
CID 86790705
3-(2-hydroxypropyl)-N-(2-thiophen-3-ylpropyl)morpholine-4-carboxamide
CID 86795795
1-methyl-1-pentan-3-yl-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea
CID 94755974
1-(cyclobutylmethyl)-1-methyl-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea
CID 96018099

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-hydroxybutan-2-yl]-3-(2-thiophen-3-ylpropyl)urea?
The IUPAC name of 1-[(2S)-1-hydroxybutan-2-yl]-3-(2-thiophen-3-ylpropyl)urea (CID 91661697) is 1-[(2S)-1-hydroxybutan-2-yl]-3-(2-thiophen-3-ylpropyl)urea.
What is the SMILES notation for 1-[(2S)-1-hydroxybutan-2-yl]-3-(2-thiophen-3-ylpropyl)urea?
The canonical SMILES for 1-[(2S)-1-hydroxybutan-2-yl]-3-(2-thiophen-3-ylpropyl)urea is CC[C@@H](CO)NC(=O)NCC(C)c1ccsc1.
What is the InChIKey of 1-[(2S)-1-hydroxybutan-2-yl]-3-(2-thiophen-3-ylpropyl)urea?
The InChIKey is CCEJRNSJLGYXPE-UMJHXOGRSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-3-11(7-15)14-12(16)13-6-9(2)10-4-5-17-8-10/h4-5,8-9,11,15H,3,6-7H2,1-2H3,(H2,13,14,16)/t9?,11-/m0/s1.
What are the key properties of 1-[(2S)-1-hydroxybutan-2-yl]-3-(2-thiophen-3-ylpropyl)urea?
1-[(2S)-1-hydroxybutan-2-yl]-3-(2-thiophen-3-ylpropyl)urea has a molecular weight of 256.37 g/mol, XLogP of 1.92, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-hydroxybutan-2-yl]-3-(2-thiophen-3-ylpropyl)urea is sourced from PubChem (CID 91661697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).