1-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[1-(2-methylpropyl)piperidin-4-yl]urea

C19H28FN3OS — CID 94044546

IUPAC1-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[1-(2-methylpropyl)piperidin-4-yl]urea
SMILESCC(C)CN1CCC(NC(=O)N[C@H]2CCSc3ccc(F)cc32)CC1
InChIInChI=1S/C19H28FN3OS/c1-13(2)12-23-8-5-15(6-9-23)21-19(24)22-17-7-10-25-18-4-3-14(20)11-16(17)18/h3-4,11,13,15,17H,5-10,12H2,1-2H3,(H2,21,22,24)/t17-/m0/s1
InChIKeyIOBQKYOUIHYHFR-KRWDZBQOSA-N
MW365.52 g/mol
LogP3.78
Rot. Bonds4

About 1-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[1-(2-methylpropyl)piperidin-4-yl]urea

1-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[1-(2-methylpropyl)piperidin-4-yl]urea (PubChem CID 94044546) has the molecular formula C19H28FN3OS and a molecular weight of 365.52 g/mol. Its IUPAC name is 1-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[1-(2-methylpropyl)piperidin-4-yl]urea.

Molecular Properties

Compound Name1-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[1-(2-methylpropyl)piperidin-4-yl]urea
PubChem CID94044546
Molecular FormulaC19H28FN3OS
Molecular Weight365.52 g/mol
Exact Mass365.19
IUPAC Name1-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[1-(2-methylpropyl)piperidin-4-yl]urea
SMILESCC(C)CN1CCC(NC(=O)N[C@H]2CCSc3ccc(F)cc32)CC1
InChIInChI=1S/C19H28FN3OS/c1-13(2)12-23-8-5-15(6-9-23)21-19(24)22-17-7-10-25-18-4-3-14(20)11-16(17)18/h3-4,11,13,15,17H,5-10,12H2,1-2H3,(H2,21,22,24)/t17-/m0/s1
InChIKeyIOBQKYOUIHYHFR-KRWDZBQOSA-N
XLogP3.78
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[1-(2-methylpropyl)piperidin-4-yl]urea with MolForge

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Related Compounds

1-cyclohexyl-3-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]urea
CID 94453338
1-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 110905057
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 47121346
3-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide
CID 60837944
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-methoxypropanamide
CID 113225578
2-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide;hydrochloride
CID 119274634
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-propan-2-ylpiperidin-4-amine
CID 43230782
3-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide;hydrochloride
CID 119695826
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-propan-2-yloxyacetamide
CID 47411869
1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111479302
2-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylbutanamide;hydrochloride
CID 119274645
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3,3-dimethylbutanamide
CID 47121350

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[1-(2-methylpropyl)piperidin-4-yl]urea?
The IUPAC name of 1-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[1-(2-methylpropyl)piperidin-4-yl]urea (CID 94044546) is 1-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[1-(2-methylpropyl)piperidin-4-yl]urea.
What is the SMILES notation for 1-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[1-(2-methylpropyl)piperidin-4-yl]urea?
The canonical SMILES for 1-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[1-(2-methylpropyl)piperidin-4-yl]urea is CC(C)CN1CCC(NC(=O)N[C@H]2CCSc3ccc(F)cc32)CC1.
What is the InChIKey of 1-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[1-(2-methylpropyl)piperidin-4-yl]urea?
The InChIKey is IOBQKYOUIHYHFR-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H28FN3OS/c1-13(2)12-23-8-5-15(6-9-23)21-19(24)22-17-7-10-25-18-4-3-14(20)11-16(17)18/h3-4,11,13,15,17H,5-10,12H2,1-2H3,(H2,21,22,24)/t17-/m0/s1.
What are the key properties of 1-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[1-(2-methylpropyl)piperidin-4-yl]urea?
1-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[1-(2-methylpropyl)piperidin-4-yl]urea has a molecular weight of 365.52 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[1-(2-methylpropyl)piperidin-4-yl]urea is sourced from PubChem (CID 94044546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).