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

C21H19FN2OS — CID 95045535

IUPAC1-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-(naphthalen-1-ylmethyl)urea
SMILESO=C(NCc1cccc2ccccc12)N[C@H]1CCSc2ccc(F)cc21
InChIInChI=1S/C21H19FN2OS/c22-16-8-9-20-18(12-16)19(10-11-26-20)24-21(25)23-13-15-6-3-5-14-4-1-2-7-17(14)15/h1-9,12,19H,10-11,13H2,(H2,23,24,25)/t19-/m0/s1
InChIKeyMMSDQBHKVQACOU-IBGZPJMESA-N
MW366.46 g/mol
LogP5.02
Rot. Bonds3

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

1-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-(naphthalen-1-ylmethyl)urea (PubChem CID 95045535) has the molecular formula C21H19FN2OS and a molecular weight of 366.46 g/mol. Its IUPAC name is 1-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-(naphthalen-1-ylmethyl)urea.

Molecular Properties

Compound Name1-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-(naphthalen-1-ylmethyl)urea
PubChem CID95045535
Molecular FormulaC21H19FN2OS
Molecular Weight366.46 g/mol
Exact Mass366.12
IUPAC Name1-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-(naphthalen-1-ylmethyl)urea
SMILESO=C(NCc1cccc2ccccc12)N[C@H]1CCSc2ccc(F)cc21
InChIInChI=1S/C21H19FN2OS/c22-16-8-9-20-18(12-16)19(10-11-26-20)24-21(25)23-13-15-6-3-5-14-4-1-2-7-17(14)15/h1-9,12,19H,10-11,13H2,(H2,23,24,25)/t19-/m0/s1
InChIKeyMMSDQBHKVQACOU-IBGZPJMESA-N
XLogP5.02
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.46
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-(naphthalen-1-ylmethyl)urea?
The IUPAC name of 1-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-(naphthalen-1-ylmethyl)urea (CID 95045535) is 1-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-(naphthalen-1-ylmethyl)urea.
What is the SMILES notation for 1-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-(naphthalen-1-ylmethyl)urea?
The canonical SMILES for 1-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-(naphthalen-1-ylmethyl)urea is O=C(NCc1cccc2ccccc12)N[C@H]1CCSc2ccc(F)cc21.
What is the InChIKey of 1-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-(naphthalen-1-ylmethyl)urea?
The InChIKey is MMSDQBHKVQACOU-IBGZPJMESA-N. The full InChI is InChI=1S/C21H19FN2OS/c22-16-8-9-20-18(12-16)19(10-11-26-20)24-21(25)23-13-15-6-3-5-14-4-1-2-7-17(14)15/h1-9,12,19H,10-11,13H2,(H2,23,24,25)/t19-/m0/s1.
What are the key properties of 1-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-(naphthalen-1-ylmethyl)urea?
1-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-(naphthalen-1-ylmethyl)urea has a molecular weight of 366.46 g/mol, XLogP of 5.02, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-(naphthalen-1-ylmethyl)urea is sourced from PubChem (CID 95045535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).