1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(2-hydroxyethyl)urea

C12H16N2O3 — CID 97083391

IUPAC1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(2-hydroxyethyl)urea
SMILESO=C(NCCO)N[C@H]1CCOc2ccccc21
InChIInChI=1S/C12H16N2O3/c15-7-6-13-12(16)14-10-5-8-17-11-4-2-1-3-9(10)11/h1-4,10,15H,5-8H2,(H2,13,14,16)/t10-/m0/s1
InChIKeyHRLSWTGDBRKSBY-JTQLQIEISA-N
MW236.27 g/mol
LogP0.80
Rot. Bonds3

About 1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(2-hydroxyethyl)urea

1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(2-hydroxyethyl)urea (PubChem CID 97083391) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(2-hydroxyethyl)urea.

Molecular Properties

Compound Name1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(2-hydroxyethyl)urea
PubChem CID97083391
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(2-hydroxyethyl)urea
SMILESO=C(NCCO)N[C@H]1CCOc2ccccc21
InChIInChI=1S/C12H16N2O3/c15-7-6-13-12(16)14-10-5-8-17-11-4-2-1-3-9(10)11/h1-4,10,15H,5-8H2,(H2,13,14,16)/t10-/m0/s1
InChIKeyHRLSWTGDBRKSBY-JTQLQIEISA-N
XLogP0.80
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dihydro-2H-chromen-4-yl)-3-[2-(dimethylamino)ethyl]urea
CID 110866006
1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-[2-(pyridin-2-ylamino)ethyl]urea
CID 94055209
1-(3,4-dihydro-2H-chromen-4-yl)-3-[(1-hydroxycyclohexyl)methyl]urea
CID 110936462
1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 94026794
1-(3,4-dihydro-2H-chromen-4-yl)-3-[(2-fluorophenyl)methyl]urea
CID 110866066
1-(3,4-dihydro-2H-chromen-4-yl)-3-(3-phenylprop-2-ynyl)urea
CID 51077520
1-tert-butyl-3-(3,4-dihydro-2H-chromen-4-yl)urea
CID 110750051
1-(2-hydroxyethyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 21393473
2-(3,4-dihydro-2H-chromen-4-ylcarbamoylamino)propanoic acid
CID 55063461
1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-2H-chromen-4-yl)urea
CID 53498052
1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]urea
CID 94021388
1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-[3-[(5-methyl-2-pyridinyl)amino]propyl]urea
CID 51957688

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(2-hydroxyethyl)urea?
The IUPAC name of 1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(2-hydroxyethyl)urea (CID 97083391) is 1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(2-hydroxyethyl)urea.
What is the SMILES notation for 1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(2-hydroxyethyl)urea?
The canonical SMILES for 1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(2-hydroxyethyl)urea is O=C(NCCO)N[C@H]1CCOc2ccccc21.
What is the InChIKey of 1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(2-hydroxyethyl)urea?
The InChIKey is HRLSWTGDBRKSBY-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16N2O3/c15-7-6-13-12(16)14-10-5-8-17-11-4-2-1-3-9(10)11/h1-4,10,15H,5-8H2,(H2,13,14,16)/t10-/m0/s1.
What are the key properties of 1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(2-hydroxyethyl)urea?
1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(2-hydroxyethyl)urea has a molecular weight of 236.27 g/mol, XLogP of 0.80, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(2-hydroxyethyl)urea is sourced from PubChem (CID 97083391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).