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

C18H20N2O2S — CID 42952530

IUPAC1-(3,4-dihydro-2H-thiochromen-4-yl)-3-[(3-methoxyphenyl)methyl]urea
SMILESCOc1cccc(CNC(=O)NC2CCSc3ccccc32)c1
InChIInChI=1S/C18H20N2O2S/c1-22-14-6-4-5-13(11-14)12-19-18(21)20-16-9-10-23-17-8-3-2-7-15(16)17/h2-8,11,16H,9-10,12H2,1H3,(H2,19,20,21)
InChIKeyZKFULKHMWNQREL-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.73
Rot. Bonds4

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

1-(3,4-dihydro-2H-thiochromen-4-yl)-3-[(3-methoxyphenyl)methyl]urea (PubChem CID 42952530) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-[(3-methoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-thiochromen-4-yl)-3-[(3-methoxyphenyl)methyl]urea
PubChem CID42952530
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name1-(3,4-dihydro-2H-thiochromen-4-yl)-3-[(3-methoxyphenyl)methyl]urea
SMILESCOc1cccc(CNC(=O)NC2CCSc3ccccc32)c1
InChIInChI=1S/C18H20N2O2S/c1-22-14-6-4-5-13(11-14)12-19-18(21)20-16-9-10-23-17-8-3-2-7-15(16)17/h2-8,11,16H,9-10,12H2,1H3,(H2,19,20,21)
InChIKeyZKFULKHMWNQREL-UHFFFAOYSA-N
XLogP3.73
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-acetylphenyl)methyl]-3-(3,4-dihydro-2H-thiochromen-4-yl)urea
CID 126841053
1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]urea
CID 94180732
1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(pyridin-4-ylmethyl)urea
CID 94054830
1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[2-(4-methoxyphenoxy)ethyl]urea
CID 51935223
1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-[(3-methoxyphenyl)methyl]urea
CID 110894801
1-(3,4-dihydro-2H-thiochromen-4-yl)-3-[2-(2-methoxyphenyl)ethyl]urea
CID 42952555
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(3-methoxyphenyl)propanamide
CID 24543199
1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[2-(4-methylphenoxy)ethyl]urea
CID 51935191
1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[(3-methoxyphenyl)methyl]urea
CID 111486882
1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(2-ethoxy-3-pyridinyl)methyl]urea
CID 95131254
N-(3,4-dihydro-2H-thiochromen-4-yl)-2-(3-methylphenoxy)acetamide
CID 18193172
1-(1-adamantyl)-3-[(3-methoxyphenyl)methyl]urea
CID 2982025

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-[(3-methoxyphenyl)methyl]urea?
The IUPAC name of 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-[(3-methoxyphenyl)methyl]urea (CID 42952530) is 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-[(3-methoxyphenyl)methyl]urea.
What is the SMILES notation for 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-[(3-methoxyphenyl)methyl]urea?
The canonical SMILES for 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-[(3-methoxyphenyl)methyl]urea is COc1cccc(CNC(=O)NC2CCSc3ccccc32)c1.
What is the InChIKey of 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-[(3-methoxyphenyl)methyl]urea?
The InChIKey is ZKFULKHMWNQREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-22-14-6-4-5-13(11-14)12-19-18(21)20-16-9-10-23-17-8-3-2-7-15(16)17/h2-8,11,16H,9-10,12H2,1H3,(H2,19,20,21).
What are the key properties of 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-[(3-methoxyphenyl)methyl]urea?
1-(3,4-dihydro-2H-thiochromen-4-yl)-3-[(3-methoxyphenyl)methyl]urea has a molecular weight of 328.44 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-[(3-methoxyphenyl)methyl]urea is sourced from PubChem (CID 42952530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).