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

C17H24N2O2S — CID 98773131

IUPAC1-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-3-[(1S,3R)-3-methylsulfanylcyclopentyl]urea
SMILESCS[C@@H]1CC[C@H](NC(=O)NC[C@@H]2COc3ccccc3C2)C1
InChIInChI=1S/C17H24N2O2S/c1-22-15-7-6-14(9-15)19-17(20)18-10-12-8-13-4-2-3-5-16(13)21-11-12/h2-5,12,14-15H,6-11H2,1H3,(H2,18,19,20)/t12-,14+,15-/m1/s1
InChIKeyOKFWQZJMWHDHGF-VHDGCEQUSA-N
MW320.46 g/mol
LogP2.82
Rot. Bonds4

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

1-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-3-[(1S,3R)-3-methylsulfanylcyclopentyl]urea (PubChem CID 98773131) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is 1-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-3-[(1S,3R)-3-methylsulfanylcyclopentyl]urea.

Molecular Properties

Compound Name1-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-3-[(1S,3R)-3-methylsulfanylcyclopentyl]urea
PubChem CID98773131
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC Name1-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-3-[(1S,3R)-3-methylsulfanylcyclopentyl]urea
SMILESCS[C@@H]1CC[C@H](NC(=O)NC[C@@H]2COc3ccccc3C2)C1
InChIInChI=1S/C17H24N2O2S/c1-22-15-7-6-14(9-15)19-17(20)18-10-12-8-13-4-2-3-5-16(13)21-11-12/h2-5,12,14-15H,6-11H2,1H3,(H2,18,19,20)/t12-,14+,15-/m1/s1
InChIKeyOKFWQZJMWHDHGF-VHDGCEQUSA-N
XLogP2.82
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-3-[(1S,3R)-3-methylsulfanylcyclopentyl]urea with MolForge

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Related Compounds

1-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-ethylurea
CID 47117479
N-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-ethylsulfanylpropanamide
CID 72920738
1-benzhydryl-3-(3,4-dihydro-2H-chromen-3-ylmethyl)urea
CID 55769875
N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-methylbenzamide
CID 51211932
1-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-3-[(2S)-2-hydroxy-2-phenylethyl]urea
CID 94151870
1-(3,4-dihydro-2H-chromen-3-yl)-3-propylurea
CID 46357538
(2E,4E)-N-(3,4-dihydro-2H-chromen-3-ylmethyl)hexa-2,4-dienamide
CID 47143635
N-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-methylfuran-2-carboxamide
CID 51241210
2-(2-bicyclo[2.2.1]heptanyl)-N-(3,4-dihydro-2H-chromen-3-ylmethyl)acetamide
CID 51211948
N-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]morpholine-4-carboxamide
CID 94513083
N-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]pyridine-2-carboxamide
CID 99779688
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530703

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-3-[(1S,3R)-3-methylsulfanylcyclopentyl]urea?
The IUPAC name of 1-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-3-[(1S,3R)-3-methylsulfanylcyclopentyl]urea (CID 98773131) is 1-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-3-[(1S,3R)-3-methylsulfanylcyclopentyl]urea.
What is the SMILES notation for 1-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-3-[(1S,3R)-3-methylsulfanylcyclopentyl]urea?
The canonical SMILES for 1-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-3-[(1S,3R)-3-methylsulfanylcyclopentyl]urea is CS[C@@H]1CC[C@H](NC(=O)NC[C@@H]2COc3ccccc3C2)C1.
What is the InChIKey of 1-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-3-[(1S,3R)-3-methylsulfanylcyclopentyl]urea?
The InChIKey is OKFWQZJMWHDHGF-VHDGCEQUSA-N. The full InChI is InChI=1S/C17H24N2O2S/c1-22-15-7-6-14(9-15)19-17(20)18-10-12-8-13-4-2-3-5-16(13)21-11-12/h2-5,12,14-15H,6-11H2,1H3,(H2,18,19,20)/t12-,14+,15-/m1/s1.
What are the key properties of 1-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-3-[(1S,3R)-3-methylsulfanylcyclopentyl]urea?
1-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-3-[(1S,3R)-3-methylsulfanylcyclopentyl]urea has a molecular weight of 320.46 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-3-[(1S,3R)-3-methylsulfanylcyclopentyl]urea is sourced from PubChem (CID 98773131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).