1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(2-morpholin-4-ylethyl)urea

C16H23N3O2S — CID 94021234

IUPAC1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(2-morpholin-4-ylethyl)urea
SMILESO=C(NCCN1CCOCC1)N[C@H]1CCSc2ccccc21
InChIInChI=1S/C16H23N3O2S/c20-16(17-6-7-19-8-10-21-11-9-19)18-14-5-12-22-15-4-2-1-3-13(14)15/h1-4,14H,5-12H2,(H2,17,18,20)/t14-/m0/s1
InChIKeyUCRRYBVMFNDEPR-AWEZNQCLSA-N
MW321.45 g/mol
LogP1.85
Rot. Bonds4

About 1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(2-morpholin-4-ylethyl)urea

1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(2-morpholin-4-ylethyl)urea (PubChem CID 94021234) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is 1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(2-morpholin-4-ylethyl)urea.

Molecular Properties

Compound Name1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(2-morpholin-4-ylethyl)urea
PubChem CID94021234
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(2-morpholin-4-ylethyl)urea
SMILESO=C(NCCN1CCOCC1)N[C@H]1CCSc2ccccc21
InChIInChI=1S/C16H23N3O2S/c20-16(17-6-7-19-8-10-21-11-9-19)18-14-5-12-22-15-4-2-1-3-13(14)15/h1-4,14H,5-12H2,(H2,17,18,20)/t14-/m0/s1
InChIKeyUCRRYBVMFNDEPR-AWEZNQCLSA-N
XLogP1.85
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-morpholin-4-ylpropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43675785
1-(3,4-dihydro-2H-thiochromen-4-yl)-3-[2-(2-methoxyphenyl)ethyl]urea
CID 42952555
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
1-cycloheptyl-3-(2-morpholin-4-ylethyl)urea
CID 47163906
1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(pyridin-4-ylmethyl)urea
CID 94054830
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(3,4-dihydro-2H-thiochromen-4-yl)urea
CID 42952552
1-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-3-[2-(1,4-oxazepan-4-yl)ethyl]urea
CID 99823466
N-(2-morpholin-4-ylethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 43195481
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 7678519
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(2-morpholin-4-ylethyl)-4-oxobutanamide
CID 20899600
1-(3,4-dihydro-2H-thiochromen-4-yl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 71941343

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(2-morpholin-4-ylethyl)urea?
The IUPAC name of 1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(2-morpholin-4-ylethyl)urea (CID 94021234) is 1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(2-morpholin-4-ylethyl)urea.
What is the SMILES notation for 1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(2-morpholin-4-ylethyl)urea?
The canonical SMILES for 1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(2-morpholin-4-ylethyl)urea is O=C(NCCN1CCOCC1)N[C@H]1CCSc2ccccc21.
What is the InChIKey of 1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(2-morpholin-4-ylethyl)urea?
The InChIKey is UCRRYBVMFNDEPR-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23N3O2S/c20-16(17-6-7-19-8-10-21-11-9-19)18-14-5-12-22-15-4-2-1-3-13(14)15/h1-4,14H,5-12H2,(H2,17,18,20)/t14-/m0/s1.
What are the key properties of 1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(2-morpholin-4-ylethyl)urea?
1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(2-morpholin-4-ylethyl)urea has a molecular weight of 321.45 g/mol, XLogP of 1.85, 4 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-morpholin-4-ylethyl)urea is sourced from PubChem (CID 94021234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).