1-(2,3-dihydro-1H-inden-1-yl)-1-(3-hydroxypropyl)-3-(thian-4-ylmethyl)urea

C19H28N2O2S — CID 75425272

IUPAC1-(2,3-dihydro-1H-inden-1-yl)-1-(3-hydroxypropyl)-3-(thian-4-ylmethyl)urea
SMILESO=C(NCC1CCSCC1)N(CCCO)C1CCc2ccccc21
InChIInChI=1S/C19H28N2O2S/c22-11-3-10-21(18-7-6-16-4-1-2-5-17(16)18)19(23)20-14-15-8-12-24-13-9-15/h1-2,4-5,15,18,22H,3,6-14H2,(H,20,23)
InChIKeyRYVMJQFZVMHEQJ-UHFFFAOYSA-N
MW348.51 g/mol
LogP3.21
Rot. Bonds6

About 1-(2,3-dihydro-1H-inden-1-yl)-1-(3-hydroxypropyl)-3-(thian-4-ylmethyl)urea

1-(2,3-dihydro-1H-inden-1-yl)-1-(3-hydroxypropyl)-3-(thian-4-ylmethyl)urea (PubChem CID 75425272) has the molecular formula C19H28N2O2S and a molecular weight of 348.51 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-1-yl)-1-(3-hydroxypropyl)-3-(thian-4-ylmethyl)urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-1-yl)-1-(3-hydroxypropyl)-3-(thian-4-ylmethyl)urea
PubChem CID75425272
Molecular FormulaC19H28N2O2S
Molecular Weight348.51 g/mol
Exact Mass348.19
IUPAC Name1-(2,3-dihydro-1H-inden-1-yl)-1-(3-hydroxypropyl)-3-(thian-4-ylmethyl)urea
SMILESO=C(NCC1CCSCC1)N(CCCO)C1CCc2ccccc21
InChIInChI=1S/C19H28N2O2S/c22-11-3-10-21(18-7-6-16-4-1-2-5-17(16)18)19(23)20-14-15-8-12-24-13-9-15/h1-2,4-5,15,18,22H,3,6-14H2,(H,20,23)
InChIKeyRYVMJQFZVMHEQJ-UHFFFAOYSA-N
XLogP3.21
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-1-yl)-1-(3-hydroxypropyl)-3-(thian-4-ylmethyl)urea?
The IUPAC name of 1-(2,3-dihydro-1H-inden-1-yl)-1-(3-hydroxypropyl)-3-(thian-4-ylmethyl)urea (CID 75425272) is 1-(2,3-dihydro-1H-inden-1-yl)-1-(3-hydroxypropyl)-3-(thian-4-ylmethyl)urea.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-1-yl)-1-(3-hydroxypropyl)-3-(thian-4-ylmethyl)urea?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-1-yl)-1-(3-hydroxypropyl)-3-(thian-4-ylmethyl)urea is O=C(NCC1CCSCC1)N(CCCO)C1CCc2ccccc21.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-1-yl)-1-(3-hydroxypropyl)-3-(thian-4-ylmethyl)urea?
The InChIKey is RYVMJQFZVMHEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2S/c22-11-3-10-21(18-7-6-16-4-1-2-5-17(16)18)19(23)20-14-15-8-12-24-13-9-15/h1-2,4-5,15,18,22H,3,6-14H2,(H,20,23).
What are the key properties of 1-(2,3-dihydro-1H-inden-1-yl)-1-(3-hydroxypropyl)-3-(thian-4-ylmethyl)urea?
1-(2,3-dihydro-1H-inden-1-yl)-1-(3-hydroxypropyl)-3-(thian-4-ylmethyl)urea has a molecular weight of 348.51 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-1-yl)-1-(3-hydroxypropyl)-3-(thian-4-ylmethyl)urea is sourced from PubChem (CID 75425272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).