1-benzyl-3-(2,4-difluorophenyl)-1-(3,4-dihydro-2H-thiochromen-4-yl)urea

C23H20F2N2OS — CID 70370266

IUPAC1-benzyl-3-(2,4-difluorophenyl)-1-(3,4-dihydro-2H-thiochromen-4-yl)urea
SMILESO=C(Nc1ccc(F)cc1F)N(Cc1ccccc1)C1CCSc2ccccc21
InChIInChI=1S/C23H20F2N2OS/c24-17-10-11-20(19(25)14-17)26-23(28)27(15-16-6-2-1-3-7-16)21-12-13-29-22-9-5-4-8-18(21)22/h1-11,14,21H,12-13,15H2,(H,26,28)
InChIKeyBEJKBIOZIWVVHY-UHFFFAOYSA-N
MW410.49 g/mol
LogP6.24
Rot. Bonds4

About 1-benzyl-3-(2,4-difluorophenyl)-1-(3,4-dihydro-2H-thiochromen-4-yl)urea

1-benzyl-3-(2,4-difluorophenyl)-1-(3,4-dihydro-2H-thiochromen-4-yl)urea (PubChem CID 70370266) has the molecular formula C23H20F2N2OS and a molecular weight of 410.49 g/mol. Its IUPAC name is 1-benzyl-3-(2,4-difluorophenyl)-1-(3,4-dihydro-2H-thiochromen-4-yl)urea.

Molecular Properties

Compound Name1-benzyl-3-(2,4-difluorophenyl)-1-(3,4-dihydro-2H-thiochromen-4-yl)urea
PubChem CID70370266
Molecular FormulaC23H20F2N2OS
Molecular Weight410.49 g/mol
Exact Mass410.13
IUPAC Name1-benzyl-3-(2,4-difluorophenyl)-1-(3,4-dihydro-2H-thiochromen-4-yl)urea
SMILESO=C(Nc1ccc(F)cc1F)N(Cc1ccccc1)C1CCSc2ccccc21
InChIInChI=1S/C23H20F2N2OS/c24-17-10-11-20(19(25)14-17)26-23(28)27(15-16-6-2-1-3-7-16)21-12-13-29-22-9-5-4-8-18(21)22/h1-11,14,21H,12-13,15H2,(H,26,28)
InChIKeyBEJKBIOZIWVVHY-UHFFFAOYSA-N
XLogP6.24
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.49
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzyl-3-(2,4-difluorophenyl)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea
CID 70370290
N-benzyl-2-[cyclohexyl-[(2,4-difluorophenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 1060060
1-benzyl-3-(2,4-difluorophenyl)-1-ethylurea
CID 108989059
methyl 3-[benzyl-[(2,4-difluorophenyl)carbamoyl]amino]propanoate
CID 42697996
1-(2,4-difluorophenyl)-3-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]urea
CID 27870358
1-(2,4-difluorophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 24819108
1-cyclopropyl-3-(2,4-difluorophenyl)-1-[(4-hydroxy-3-methoxyphenyl)methyl]urea
CID 51092725
1-benzyl-3-(3,4-dihydro-2H-thiochromen-4-yl)-1-(2-hydroxyethyl)urea
CID 110894883
(2S)-2-[benzyl-[(2,4-difluorophenyl)carbamoyl]amino]-N-hydroxy-3-methylbutanamide
CID 10833427
1-benzyl-1-cyclopropyl-3-(2-fluoro-5-methylphenyl)urea
CID 86987326
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-fluorophenyl)acetamide
CID 8933642
3-(2,4-difluorophenyl)-1-ethyl-1-piperidin-4-ylurea
CID 60805584

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2,4-difluorophenyl)-1-(3,4-dihydro-2H-thiochromen-4-yl)urea?
The IUPAC name of 1-benzyl-3-(2,4-difluorophenyl)-1-(3,4-dihydro-2H-thiochromen-4-yl)urea (CID 70370266) is 1-benzyl-3-(2,4-difluorophenyl)-1-(3,4-dihydro-2H-thiochromen-4-yl)urea.
What is the SMILES notation for 1-benzyl-3-(2,4-difluorophenyl)-1-(3,4-dihydro-2H-thiochromen-4-yl)urea?
The canonical SMILES for 1-benzyl-3-(2,4-difluorophenyl)-1-(3,4-dihydro-2H-thiochromen-4-yl)urea is O=C(Nc1ccc(F)cc1F)N(Cc1ccccc1)C1CCSc2ccccc21.
What is the InChIKey of 1-benzyl-3-(2,4-difluorophenyl)-1-(3,4-dihydro-2H-thiochromen-4-yl)urea?
The InChIKey is BEJKBIOZIWVVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N2OS/c24-17-10-11-20(19(25)14-17)26-23(28)27(15-16-6-2-1-3-7-16)21-12-13-29-22-9-5-4-8-18(21)22/h1-11,14,21H,12-13,15H2,(H,26,28).
What are the key properties of 1-benzyl-3-(2,4-difluorophenyl)-1-(3,4-dihydro-2H-thiochromen-4-yl)urea?
1-benzyl-3-(2,4-difluorophenyl)-1-(3,4-dihydro-2H-thiochromen-4-yl)urea has a molecular weight of 410.49 g/mol, XLogP of 6.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2,4-difluorophenyl)-1-(3,4-dihydro-2H-thiochromen-4-yl)urea is sourced from PubChem (CID 70370266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).