1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(2-ethoxy-3-pyridinyl)methyl]urea

C18H21N3O2S — CID 95131254

IUPAC1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(2-ethoxy-3-pyridinyl)methyl]urea
SMILESCCOc1ncccc1CNC(=O)N[C@H]1CCSc2ccccc21
InChIInChI=1S/C18H21N3O2S/c1-2-23-17-13(6-5-10-19-17)12-20-18(22)21-15-9-11-24-16-8-4-3-7-14(15)16/h3-8,10,15H,2,9,11-12H2,1H3,(H2,20,21,22)/t15-/m0/s1
InChIKeyLLWUZQFLVNBJQT-HNNXBMFYSA-N
MW343.45 g/mol
LogP3.52
Rot. Bonds5

About 1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(2-ethoxy-3-pyridinyl)methyl]urea

1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(2-ethoxy-3-pyridinyl)methyl]urea (PubChem CID 95131254) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(2-ethoxy-3-pyridinyl)methyl]urea.

Molecular Properties

Compound Name1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(2-ethoxy-3-pyridinyl)methyl]urea
PubChem CID95131254
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(2-ethoxy-3-pyridinyl)methyl]urea
SMILESCCOc1ncccc1CNC(=O)N[C@H]1CCSc2ccccc21
InChIInChI=1S/C18H21N3O2S/c1-2-23-17-13(6-5-10-19-17)12-20-18(22)21-15-9-11-24-16-8-4-3-7-14(15)16/h3-8,10,15H,2,9,11-12H2,1H3,(H2,20,21,22)/t15-/m0/s1
InChIKeyLLWUZQFLVNBJQT-HNNXBMFYSA-N
XLogP3.52
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(2-ethoxy-3-pyridinyl)methyl]urea with MolForge

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Related Compounds

1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea
CID 94156468
1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[(2-methoxy-3-pyridinyl)methyl]urea
CID 51077202
1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methoxy-3-pyridinyl)urea
CID 51116670
1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(pyridin-4-ylmethyl)urea
CID 94054830
N-(3,4-dihydro-2H-thiochromen-4-yl)-2-ethoxypyridin-3-amine
CID 43706292
1-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(2-ethoxy-3-pyridinyl)methyl]urea
CID 94030850
1-(3,4-dihydro-2H-thiochromen-4-yl)-3-[2-(2-methoxyphenyl)ethyl]urea
CID 42952555
cis-(1R,2S)-N-[(2-ethoxy-3-pyridinyl)methyl]-2-methylcyclopropane-1-carboxamide
CID 38537729
1-(3,4-dihydro-2H-thiochromen-4-yl)-3-[(3-methoxyphenyl)methyl]urea
CID 42952530
1-[(2-ethoxy-3-pyridinyl)methyl]-3-pentan-3-ylurea
CID 47160556
1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[2-(4-methoxyphenoxy)ethyl]urea
CID 51935223
1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[2-(4-methylphenoxy)ethyl]urea
CID 51935191

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(2-ethoxy-3-pyridinyl)methyl]urea?
The IUPAC name of 1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(2-ethoxy-3-pyridinyl)methyl]urea (CID 95131254) is 1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(2-ethoxy-3-pyridinyl)methyl]urea.
What is the SMILES notation for 1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(2-ethoxy-3-pyridinyl)methyl]urea?
The canonical SMILES for 1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(2-ethoxy-3-pyridinyl)methyl]urea is CCOc1ncccc1CNC(=O)N[C@H]1CCSc2ccccc21.
What is the InChIKey of 1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(2-ethoxy-3-pyridinyl)methyl]urea?
The InChIKey is LLWUZQFLVNBJQT-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-2-23-17-13(6-5-10-19-17)12-20-18(22)21-15-9-11-24-16-8-4-3-7-14(15)16/h3-8,10,15H,2,9,11-12H2,1H3,(H2,20,21,22)/t15-/m0/s1.
What are the key properties of 1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(2-ethoxy-3-pyridinyl)methyl]urea?
1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(2-ethoxy-3-pyridinyl)methyl]urea has a molecular weight of 343.45 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(2-ethoxy-3-pyridinyl)methyl]urea is sourced from PubChem (CID 95131254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).