1-benzyl-3-(3,4-dihydro-2H-thiochromen-4-yl)-1-(2-hydroxyethyl)urea

C19H22N2O2S — CID 110894883

IUPAC1-benzyl-3-(3,4-dihydro-2H-thiochromen-4-yl)-1-(2-hydroxyethyl)urea
SMILESO=C(NC1CCSc2ccccc21)N(CCO)Cc1ccccc1
InChIInChI=1S/C19H22N2O2S/c22-12-11-21(14-15-6-2-1-3-7-15)19(23)20-17-10-13-24-18-9-5-4-8-16(17)18/h1-9,17,22H,10-14H2,(H,20,23)
InChIKeyHCIJKXGXRITJNH-UHFFFAOYSA-N
MW342.46 g/mol
LogP3.43
Rot. Bonds5

About 1-benzyl-3-(3,4-dihydro-2H-thiochromen-4-yl)-1-(2-hydroxyethyl)urea

1-benzyl-3-(3,4-dihydro-2H-thiochromen-4-yl)-1-(2-hydroxyethyl)urea (PubChem CID 110894883) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is 1-benzyl-3-(3,4-dihydro-2H-thiochromen-4-yl)-1-(2-hydroxyethyl)urea.

Molecular Properties

Compound Name1-benzyl-3-(3,4-dihydro-2H-thiochromen-4-yl)-1-(2-hydroxyethyl)urea
PubChem CID110894883
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC Name1-benzyl-3-(3,4-dihydro-2H-thiochromen-4-yl)-1-(2-hydroxyethyl)urea
SMILESO=C(NC1CCSc2ccccc21)N(CCO)Cc1ccccc1
InChIInChI=1S/C19H22N2O2S/c22-12-11-21(14-15-6-2-1-3-7-15)19(23)20-17-10-13-24-18-9-5-4-8-16(17)18/h1-9,17,22H,10-14H2,(H,20,23)
InChIKeyHCIJKXGXRITJNH-UHFFFAOYSA-N
XLogP3.43
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-1-(2-hydroxyethyl)-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea
CID 110913070
1-benzyl-3-cyclohex-3-en-1-yl-1-(2-hydroxyethyl)urea
CID 111435351
1-benzyl-3-(1-cyclopentylpiperidin-4-yl)-1-(2-hydroxyethyl)urea
CID 111751499
2-(3,4-dihydro-2H-thiochromen-4-ylamino)acetic acid
CID 43135138
3-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-(3-hydroxypropyl)-1-(pyridin-4-ylmethyl)urea
CID 97226906
3-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111424120
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-fluorophenyl)acetamide
CID 8933642
1-benzyl-3-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]thiourea
CID 26873392
N'-benzyl-N,N,N'-tris(2-hydroxyethyl)oxamide
CID 108509868
1-benzyl-3-(cyclohexylidenemethyl)-1-(2-hydroxyethyl)urea
CID 108912537
3-(2,3-dihydro-1H-inden-1-yl)-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111424123
1-benzyl-1-(2-hydroxyethyl)-3-(5-oxo-1-phenylpyrrolidin-3-yl)urea
CID 18564047

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3,4-dihydro-2H-thiochromen-4-yl)-1-(2-hydroxyethyl)urea?
The IUPAC name of 1-benzyl-3-(3,4-dihydro-2H-thiochromen-4-yl)-1-(2-hydroxyethyl)urea (CID 110894883) is 1-benzyl-3-(3,4-dihydro-2H-thiochromen-4-yl)-1-(2-hydroxyethyl)urea.
What is the SMILES notation for 1-benzyl-3-(3,4-dihydro-2H-thiochromen-4-yl)-1-(2-hydroxyethyl)urea?
The canonical SMILES for 1-benzyl-3-(3,4-dihydro-2H-thiochromen-4-yl)-1-(2-hydroxyethyl)urea is O=C(NC1CCSc2ccccc21)N(CCO)Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-(3,4-dihydro-2H-thiochromen-4-yl)-1-(2-hydroxyethyl)urea?
The InChIKey is HCIJKXGXRITJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S/c22-12-11-21(14-15-6-2-1-3-7-15)19(23)20-17-10-13-24-18-9-5-4-8-16(17)18/h1-9,17,22H,10-14H2,(H,20,23).
What are the key properties of 1-benzyl-3-(3,4-dihydro-2H-thiochromen-4-yl)-1-(2-hydroxyethyl)urea?
1-benzyl-3-(3,4-dihydro-2H-thiochromen-4-yl)-1-(2-hydroxyethyl)urea has a molecular weight of 342.46 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3,4-dihydro-2H-thiochromen-4-yl)-1-(2-hydroxyethyl)urea is sourced from PubChem (CID 110894883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).