1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(2-hydroxy-3-methylsulfonylpropyl)urea

C14H20N2O4S2 — CID 166255179

IUPAC1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(2-hydroxy-3-methylsulfonylpropyl)urea
SMILESCS(=O)(=O)CC(O)CNC(=O)NC1CCSc2ccccc21
InChIInChI=1S/C14H20N2O4S2/c1-22(19,20)9-10(17)8-15-14(18)16-12-6-7-21-13-5-3-2-4-11(12)13/h2-5,10,12,17H,6-9H2,1H3,(H2,15,16,18)
InChIKeyYZTGELLONDOGDF-UHFFFAOYSA-N
MW344.46 g/mol
LogP0.93
Rot. Bonds5

About 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(2-hydroxy-3-methylsulfonylpropyl)urea

1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(2-hydroxy-3-methylsulfonylpropyl)urea (PubChem CID 166255179) has the molecular formula C14H20N2O4S2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(2-hydroxy-3-methylsulfonylpropyl)urea.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(2-hydroxy-3-methylsulfonylpropyl)urea
PubChem CID166255179
Molecular FormulaC14H20N2O4S2
Molecular Weight344.46 g/mol
Exact Mass344.09
IUPAC Name1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(2-hydroxy-3-methylsulfonylpropyl)urea
SMILESCS(=O)(=O)CC(O)CNC(=O)NC1CCSc2ccccc21
InChIInChI=1S/C14H20N2O4S2/c1-22(19,20)9-10(17)8-15-14(18)16-12-6-7-21-13-5-3-2-4-11(12)13/h2-5,10,12,17H,6-9H2,1H3,(H2,15,16,18)
InChIKeyYZTGELLONDOGDF-UHFFFAOYSA-N
XLogP0.93
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]urea
CID 94154078
1-(3,4-dihydro-2H-thiochromen-4-yl)-3-[2-(2-methoxyphenyl)ethyl]urea
CID 42952555
(2S)-2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)butanamide
CID 79024984
1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(pyridin-4-ylmethyl)urea
CID 94054830
1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(2R)-1-hydroxybutan-2-yl]urea
CID 94027112
N-(1-ethylsulfonylpropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 115889817
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(methylsulfonylmethyl)benzamide
CID 9117814
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2-methylsulfonylbenzamide
CID 8894216
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-[(3-acetylphenyl)methyl]-3-(3,4-dihydro-2H-thiochromen-4-yl)urea
CID 126841053
2-bromo-N-(3,4-dihydro-2H-thiochromen-4-yl)propanamide
CID 107903329

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(2-hydroxy-3-methylsulfonylpropyl)urea?
The IUPAC name of 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(2-hydroxy-3-methylsulfonylpropyl)urea (CID 166255179) is 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(2-hydroxy-3-methylsulfonylpropyl)urea.
What is the SMILES notation for 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(2-hydroxy-3-methylsulfonylpropyl)urea?
The canonical SMILES for 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(2-hydroxy-3-methylsulfonylpropyl)urea is CS(=O)(=O)CC(O)CNC(=O)NC1CCSc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(2-hydroxy-3-methylsulfonylpropyl)urea?
The InChIKey is YZTGELLONDOGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S2/c1-22(19,20)9-10(17)8-15-14(18)16-12-6-7-21-13-5-3-2-4-11(12)13/h2-5,10,12,17H,6-9H2,1H3,(H2,15,16,18).
What are the key properties of 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(2-hydroxy-3-methylsulfonylpropyl)urea?
1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(2-hydroxy-3-methylsulfonylpropyl)urea has a molecular weight of 344.46 g/mol, XLogP of 0.93, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(2-hydroxy-3-methylsulfonylpropyl)urea is sourced from PubChem (CID 166255179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).