1-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(6-methoxy-3-pyridinyl)methyl]urea

C17H18FN3O2S — CID 94039689

IUPAC1-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(6-methoxy-3-pyridinyl)methyl]urea
SMILESCOc1ccc(CNC(=O)N[C@@H]2CCSc3ccc(F)cc32)cn1
InChIInChI=1S/C17H18FN3O2S/c1-23-16-5-2-11(9-19-16)10-20-17(22)21-14-6-7-24-15-4-3-12(18)8-13(14)15/h2-5,8-9,14H,6-7,10H2,1H3,(H2,20,21,22)/t14-/m1/s1
InChIKeyJVGIHKIKTPSXDR-CQSZACIVSA-N
MW347.42 g/mol
LogP3.27
Rot. Bonds4

About 1-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(6-methoxy-3-pyridinyl)methyl]urea

1-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(6-methoxy-3-pyridinyl)methyl]urea (PubChem CID 94039689) has the molecular formula C17H18FN3O2S and a molecular weight of 347.42 g/mol. Its IUPAC name is 1-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(6-methoxy-3-pyridinyl)methyl]urea.

Molecular Properties

Compound Name1-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(6-methoxy-3-pyridinyl)methyl]urea
PubChem CID94039689
Molecular FormulaC17H18FN3O2S
Molecular Weight347.42 g/mol
Exact Mass347.11
IUPAC Name1-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(6-methoxy-3-pyridinyl)methyl]urea
SMILESCOc1ccc(CNC(=O)N[C@@H]2CCSc3ccc(F)cc32)cn1
InChIInChI=1S/C17H18FN3O2S/c1-23-16-5-2-11(9-19-16)10-20-17(22)21-14-6-7-24-15-4-3-12(18)8-13(14)15/h2-5,8-9,14H,6-7,10H2,1H3,(H2,20,21,22)/t14-/m1/s1
InChIKeyJVGIHKIKTPSXDR-CQSZACIVSA-N
XLogP3.27
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(6-methoxy-3-pyridinyl)methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(6-methoxy-3-pyridinyl)methyl]urea?
The IUPAC name of 1-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(6-methoxy-3-pyridinyl)methyl]urea (CID 94039689) is 1-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(6-methoxy-3-pyridinyl)methyl]urea.
What is the SMILES notation for 1-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(6-methoxy-3-pyridinyl)methyl]urea?
The canonical SMILES for 1-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(6-methoxy-3-pyridinyl)methyl]urea is COc1ccc(CNC(=O)N[C@@H]2CCSc3ccc(F)cc32)cn1.
What is the InChIKey of 1-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(6-methoxy-3-pyridinyl)methyl]urea?
The InChIKey is JVGIHKIKTPSXDR-CQSZACIVSA-N. The full InChI is InChI=1S/C17H18FN3O2S/c1-23-16-5-2-11(9-19-16)10-20-17(22)21-14-6-7-24-15-4-3-12(18)8-13(14)15/h2-5,8-9,14H,6-7,10H2,1H3,(H2,20,21,22)/t14-/m1/s1.
What are the key properties of 1-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(6-methoxy-3-pyridinyl)methyl]urea?
1-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(6-methoxy-3-pyridinyl)methyl]urea has a molecular weight of 347.42 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(6-methoxy-3-pyridinyl)methyl]urea is sourced from PubChem (CID 94039689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).