1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea

C20H23FN4OS — CID 86927601

IUPAC1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
SMILESO=C(NCc1ccnc(N2CCCC2)c1)NC1CCSc2c(F)cccc21
InChIInChI=1S/C20H23FN4OS/c21-16-5-3-4-15-17(7-11-27-19(15)16)24-20(26)23-13-14-6-8-22-18(12-14)25-9-1-2-10-25/h3-6,8,12,17H,1-2,7,9-11,13H2,(H2,23,24,26)
InChIKeyCVUXTRJOKUYJLL-UHFFFAOYSA-N
MW386.50 g/mol
LogP3.86
Rot. Bonds4

About 1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea

1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea (PubChem CID 86927601) has the molecular formula C20H23FN4OS and a molecular weight of 386.50 g/mol. Its IUPAC name is 1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea.

Molecular Properties

Compound Name1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
PubChem CID86927601
Molecular FormulaC20H23FN4OS
Molecular Weight386.50 g/mol
Exact Mass386.16
IUPAC Name1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
SMILESO=C(NCc1ccnc(N2CCCC2)c1)NC1CCSc2c(F)cccc21
InChIInChI=1S/C20H23FN4OS/c21-16-5-3-4-15-17(7-11-27-19(15)16)24-20(26)23-13-14-6-8-22-18(12-14)25-9-1-2-10-25/h3-6,8,12,17H,1-2,7,9-11,13H2,(H2,23,24,26)
InChIKeyCVUXTRJOKUYJLL-UHFFFAOYSA-N
XLogP3.86
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[[2-(hydroxymethyl)phenyl]methyl]urea
CID 110924350
1-(2-fluorophenyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
CID 24651164
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(2-hydroxycyclohexyl)urea
CID 111108523
1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]urea
CID 36975883
1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[2-(2-oxoazepan-1-yl)ethyl]urea
CID 71894694
4-N-benzyl-1-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)piperidine-1,4-dicarboxamide
CID 78892471
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]urea
CID 86964410
1-[2-(3-fluorophenyl)ethyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
CID 36962409
1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(pyridin-4-ylmethyl)urea
CID 94054830
3-amino-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]propanamide
CID 119841583
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(2-cyclopentylethyl)urea
CID 86898877
N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-naphthalen-1-ylacetamide
CID 25401650

Frequently Asked Questions

What is the IUPAC name of 1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea?
The IUPAC name of 1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea (CID 86927601) is 1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea.
What is the SMILES notation for 1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea?
The canonical SMILES for 1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea is O=C(NCc1ccnc(N2CCCC2)c1)NC1CCSc2c(F)cccc21.
What is the InChIKey of 1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea?
The InChIKey is CVUXTRJOKUYJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4OS/c21-16-5-3-4-15-17(7-11-27-19(15)16)24-20(26)23-13-14-6-8-22-18(12-14)25-9-1-2-10-25/h3-6,8,12,17H,1-2,7,9-11,13H2,(H2,23,24,26).
What are the key properties of 1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea?
1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea has a molecular weight of 386.50 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea is sourced from PubChem (CID 86927601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).