1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[2-(4-methoxyphenoxy)ethyl]urea

C19H22N2O3S — CID 51935223

IUPAC1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[2-(4-methoxyphenoxy)ethyl]urea
SMILESCOc1ccc(OCCNC(=O)N[C@@H]2CCSc3ccccc32)cc1
InChIInChI=1S/C19H22N2O3S/c1-23-14-6-8-15(9-7-14)24-12-11-20-19(22)21-17-10-13-25-18-5-3-2-4-16(17)18/h2-9,17H,10-13H2,1H3,(H2,20,21,22)/t17-/m1/s1
InChIKeyIKFKYSRURSAXRJ-QGZVFWFLSA-N
MW358.46 g/mol
LogP3.61
Rot. Bonds6

About 1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[2-(4-methoxyphenoxy)ethyl]urea

1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[2-(4-methoxyphenoxy)ethyl]urea (PubChem CID 51935223) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is 1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[2-(4-methoxyphenoxy)ethyl]urea.

Molecular Properties

Compound Name1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[2-(4-methoxyphenoxy)ethyl]urea
PubChem CID51935223
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[2-(4-methoxyphenoxy)ethyl]urea
SMILESCOc1ccc(OCCNC(=O)N[C@@H]2CCSc3ccccc32)cc1
InChIInChI=1S/C19H22N2O3S/c1-23-14-6-8-15(9-7-14)24-12-11-20-19(22)21-17-10-13-25-18-5-3-2-4-16(17)18/h2-9,17H,10-13H2,1H3,(H2,20,21,22)/t17-/m1/s1
InChIKeyIKFKYSRURSAXRJ-QGZVFWFLSA-N
XLogP3.61
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[2-(4-methylphenoxy)ethyl]urea
CID 51935191
N-[2-(4-methoxyphenoxy)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 112800989
1-(3,4-dihydro-2H-thiochromen-4-yl)-3-[2-(2-methoxyphenyl)ethyl]urea
CID 42952555
1-(3,4-dihydro-2H-thiochromen-4-yl)-3-[(3-methoxyphenyl)methyl]urea
CID 42952530
3-(3,4-dihydro-2H-thiochromen-4-ylamino)-N-(2-methoxyethyl)propanamide
CID 115711938
1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]urea
CID 94180732
2-(4-chlorophenoxy)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]acetamide
CID 7678588
1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(2-morpholin-4-ylethyl)urea
CID 94021234
1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methoxy-3-pyridinyl)urea
CID 51116670
(2S)-N-(3,4-dihydro-2H-thiochromen-4-yl)-2-(6-methoxynaphthalen-2-yl)propanamide
CID 24547789
1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(pyridin-4-ylmethyl)urea
CID 94054830
3-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-1-[(2S)-1-methoxypropan-2-yl]-1-methylurea
CID 97311689

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[2-(4-methoxyphenoxy)ethyl]urea?
The IUPAC name of 1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[2-(4-methoxyphenoxy)ethyl]urea (CID 51935223) is 1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[2-(4-methoxyphenoxy)ethyl]urea.
What is the SMILES notation for 1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[2-(4-methoxyphenoxy)ethyl]urea?
The canonical SMILES for 1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[2-(4-methoxyphenoxy)ethyl]urea is COc1ccc(OCCNC(=O)N[C@@H]2CCSc3ccccc32)cc1.
What is the InChIKey of 1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[2-(4-methoxyphenoxy)ethyl]urea?
The InChIKey is IKFKYSRURSAXRJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-23-14-6-8-15(9-7-14)24-12-11-20-19(22)21-17-10-13-25-18-5-3-2-4-16(17)18/h2-9,17H,10-13H2,1H3,(H2,20,21,22)/t17-/m1/s1.
What are the key properties of 1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[2-(4-methoxyphenoxy)ethyl]urea?
1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[2-(4-methoxyphenoxy)ethyl]urea has a molecular weight of 358.46 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[2-(4-methoxyphenoxy)ethyl]urea is sourced from PubChem (CID 51935223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).