1-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(7S)-4,5,6,7-tetrahydro-1H-indazol-7-yl]urea

C17H19FN4OS — CID 124888376

IUPAC1-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(7S)-4,5,6,7-tetrahydro-1H-indazol-7-yl]urea
SMILESO=C(N[C@H]1CCCc2cn[nH]c21)N[C@@H]1CCSc2c(F)cccc21
InChIInChI=1S/C17H19FN4OS/c18-12-5-2-4-11-13(7-8-24-16(11)12)20-17(23)21-14-6-1-3-10-9-19-22-15(10)14/h2,4-5,9,13-14H,1,3,6-8H2,(H,19,22)(H2,20,21,23)/t13-,14+/m1/s1
InChIKeyKWQJKTPLUYWOKN-KGLIPLIRSA-N
MW346.43 g/mol
LogP3.46
Rot. Bonds2

About 1-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(7S)-4,5,6,7-tetrahydro-1H-indazol-7-yl]urea

1-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(7S)-4,5,6,7-tetrahydro-1H-indazol-7-yl]urea (PubChem CID 124888376) has the molecular formula C17H19FN4OS and a molecular weight of 346.43 g/mol. Its IUPAC name is 1-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(7S)-4,5,6,7-tetrahydro-1H-indazol-7-yl]urea.

Molecular Properties

Compound Name1-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(7S)-4,5,6,7-tetrahydro-1H-indazol-7-yl]urea
PubChem CID124888376
Molecular FormulaC17H19FN4OS
Molecular Weight346.43 g/mol
Exact Mass346.13
IUPAC Name1-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(7S)-4,5,6,7-tetrahydro-1H-indazol-7-yl]urea
SMILESO=C(N[C@H]1CCCc2cn[nH]c21)N[C@@H]1CCSc2c(F)cccc21
InChIInChI=1S/C17H19FN4OS/c18-12-5-2-4-11-13(7-8-24-16(11)12)20-17(23)21-14-6-1-3-10-9-19-22-15(10)14/h2,4-5,9,13-14H,1,3,6-8H2,(H,19,22)(H2,20,21,23)/t13-,14+/m1/s1
InChIKeyKWQJKTPLUYWOKN-KGLIPLIRSA-N
XLogP3.46
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(7S)-4,5,6,7-tetrahydro-1H-indazol-7-yl]urea with MolForge

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Related Compounds

1-(4-fluoro-2,3-dihydro-1H-inden-1-yl)-3-(4,5,6,7-tetrahydro-1H-indazol-7-yl)urea
CID 167916039
1,3-bis(4,5,6,7-tetrahydro-1H-indazol-7-yl)urea
CID 155950298
2-(3-fluorophenyl)-N-(4,5,6,7-tetrahydro-1H-indazol-7-yl)acetamide
CID 118740682
1-phenyl-3-[(7S)-4,5,6,7-tetrahydro-1H-indazol-7-yl]urea
CID 97228997
4-fluoro-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
CID 17478139
N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-hydroxycyclopentane-1-carboxamide
CID 110014064
2-fluoro-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
CID 42921932
1-(2,4-difluorophenyl)-3-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]urea
CID 27870358
1-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 129371063
N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)piperidine-2-carboxamide;hydrochloride
CID 119291322
2-(3-ethylphenyl)-N-(4,5,6,7-tetrahydro-1H-indazol-7-yl)acetamide
CID 154738802
1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(1-pyridin-4-ylethyl)urea
CID 86927453

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(7S)-4,5,6,7-tetrahydro-1H-indazol-7-yl]urea?
The IUPAC name of 1-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(7S)-4,5,6,7-tetrahydro-1H-indazol-7-yl]urea (CID 124888376) is 1-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(7S)-4,5,6,7-tetrahydro-1H-indazol-7-yl]urea.
What is the SMILES notation for 1-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(7S)-4,5,6,7-tetrahydro-1H-indazol-7-yl]urea?
The canonical SMILES for 1-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(7S)-4,5,6,7-tetrahydro-1H-indazol-7-yl]urea is O=C(N[C@H]1CCCc2cn[nH]c21)N[C@@H]1CCSc2c(F)cccc21.
What is the InChIKey of 1-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(7S)-4,5,6,7-tetrahydro-1H-indazol-7-yl]urea?
The InChIKey is KWQJKTPLUYWOKN-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H19FN4OS/c18-12-5-2-4-11-13(7-8-24-16(11)12)20-17(23)21-14-6-1-3-10-9-19-22-15(10)14/h2,4-5,9,13-14H,1,3,6-8H2,(H,19,22)(H2,20,21,23)/t13-,14+/m1/s1.
What are the key properties of 1-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(7S)-4,5,6,7-tetrahydro-1H-indazol-7-yl]urea?
1-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(7S)-4,5,6,7-tetrahydro-1H-indazol-7-yl]urea has a molecular weight of 346.43 g/mol, XLogP of 3.46, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(7S)-4,5,6,7-tetrahydro-1H-indazol-7-yl]urea is sourced from PubChem (CID 124888376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).