1-(3,4-dimethoxyphenyl)-3-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)urea

C18H19FN2O3S — CID 86914167

IUPAC1-(3,4-dimethoxyphenyl)-3-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)urea
SMILESCOc1ccc(NC(=O)NC2CCSc3c(F)cccc32)cc1OC
InChIInChI=1S/C18H19FN2O3S/c1-23-15-7-6-11(10-16(15)24-2)20-18(22)21-14-8-9-25-17-12(14)4-3-5-13(17)19/h3-7,10,14H,8-9H2,1-2H3,(H2,20,21,22)
InChIKeyKXRHPYWIUVOSNJ-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.20
Rot. Bonds4

About 1-(3,4-dimethoxyphenyl)-3-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)urea

1-(3,4-dimethoxyphenyl)-3-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)urea (PubChem CID 86914167) has the molecular formula C18H19FN2O3S and a molecular weight of 362.43 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)urea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)urea
PubChem CID86914167
Molecular FormulaC18H19FN2O3S
Molecular Weight362.43 g/mol
Exact Mass362.11
IUPAC Name1-(3,4-dimethoxyphenyl)-3-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)urea
SMILESCOc1ccc(NC(=O)NC2CCSc3c(F)cccc32)cc1OC
InChIInChI=1S/C18H19FN2O3S/c1-23-15-7-6-11(10-16(15)24-2)20-18(22)21-14-8-9-25-17-12(14)4-3-5-13(17)19/h3-7,10,14H,8-9H2,1-2H3,(H2,20,21,22)
InChIKeyKXRHPYWIUVOSNJ-UHFFFAOYSA-N
XLogP4.20
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-(4-sulfamoylphenyl)urea
CID 27870361
1-(2,4-difluorophenyl)-3-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]urea
CID 27870358
1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methyl-5-nitrophenyl)urea
CID 86986422
1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(1-pyridin-4-ylethyl)urea
CID 86927453
2-fluoro-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
CID 42921932
4-fluoro-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
CID 17478139
N-(3-ethynylphenyl)-2-[[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]acetamide
CID 95761710
5-bromo-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-methoxybenzenesulfonamide
CID 25472037
1-(3-butoxy-4-methoxyphenyl)-3-(2,3-dihydro-1H-inden-1-yl)urea
CID 71462943
N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-hydroxycyclopentane-1-carboxamide
CID 110014064
1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[[2-(hydroxymethyl)phenyl]methyl]urea
CID 110924350
2-amino-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylpentanamide
CID 119727121

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)urea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)urea (CID 86914167) is 1-(3,4-dimethoxyphenyl)-3-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)urea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)urea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)urea is COc1ccc(NC(=O)NC2CCSc3c(F)cccc32)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)urea?
The InChIKey is KXRHPYWIUVOSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O3S/c1-23-15-7-6-11(10-16(15)24-2)20-18(22)21-14-8-9-25-17-12(14)4-3-5-13(17)19/h3-7,10,14H,8-9H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)urea?
1-(3,4-dimethoxyphenyl)-3-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)urea has a molecular weight of 362.43 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)urea is sourced from PubChem (CID 86914167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).