3-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methylurea

C15H22N2O3S — CID 95133817

IUPAC3-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methylurea
SMILESCOC[C@@H](O)CN(C)C(=O)N[C@@H]1CCSc2ccccc21
InChIInChI=1S/C15H22N2O3S/c1-17(9-11(18)10-20-2)15(19)16-13-7-8-21-14-6-4-3-5-12(13)14/h3-6,11,13,18H,7-10H2,1-2H3,(H,16,19)/t11-,13+/m0/s1
InChIKeySABZFFWRBWZTCH-WCQYABFASA-N
MW310.42 g/mol
LogP1.87
Rot. Bonds5

About 3-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methylurea

3-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methylurea (PubChem CID 95133817) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 3-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methylurea.

Molecular Properties

Compound Name3-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methylurea
PubChem CID95133817
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name3-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methylurea
SMILESCOC[C@@H](O)CN(C)C(=O)N[C@@H]1CCSc2ccccc21
InChIInChI=1S/C15H22N2O3S/c1-17(9-11(18)10-20-2)15(19)16-13-7-8-21-14-6-4-3-5-12(13)14/h3-6,11,13,18H,7-10H2,1-2H3,(H,16,19)/t11-,13+/m0/s1
InChIKeySABZFFWRBWZTCH-WCQYABFASA-N
XLogP1.87
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methylurea?
The IUPAC name of 3-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methylurea (CID 95133817) is 3-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methylurea.
What is the SMILES notation for 3-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methylurea?
The canonical SMILES for 3-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methylurea is COC[C@@H](O)CN(C)C(=O)N[C@@H]1CCSc2ccccc21.
What is the InChIKey of 3-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methylurea?
The InChIKey is SABZFFWRBWZTCH-WCQYABFASA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-17(9-11(18)10-20-2)15(19)16-13-7-8-21-14-6-4-3-5-12(13)14/h3-6,11,13,18H,7-10H2,1-2H3,(H,16,19)/t11-,13+/m0/s1.
What are the key properties of 3-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methylurea?
3-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methylurea has a molecular weight of 310.42 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methylurea is sourced from PubChem (CID 95133817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).