1-(naphthalen-1-ylmethyl)-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea

C24H26N2O2S — CID 72717033

IUPAC1-(naphthalen-1-ylmethyl)-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea
SMILESO=C(NCc1cccc2ccccc12)NCC1(Sc2ccccc2)CCOCC1
InChIInChI=1S/C24H26N2O2S/c27-23(25-17-20-9-6-8-19-7-4-5-12-22(19)20)26-18-24(13-15-28-16-14-24)29-21-10-2-1-3-11-21/h1-12H,13-18H2,(H2,25,26,27)
InChIKeyMTBLJKUMXWXMHZ-UHFFFAOYSA-N
MW406.55 g/mol
LogP4.98
Rot. Bonds6

About 1-(naphthalen-1-ylmethyl)-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea

1-(naphthalen-1-ylmethyl)-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea (PubChem CID 72717033) has the molecular formula C24H26N2O2S and a molecular weight of 406.55 g/mol. Its IUPAC name is 1-(naphthalen-1-ylmethyl)-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(naphthalen-1-ylmethyl)-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea
PubChem CID72717033
Molecular FormulaC24H26N2O2S
Molecular Weight406.55 g/mol
Exact Mass406.17
IUPAC Name1-(naphthalen-1-ylmethyl)-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea
SMILESO=C(NCc1cccc2ccccc12)NCC1(Sc2ccccc2)CCOCC1
InChIInChI=1S/C24H26N2O2S/c27-23(25-17-20-9-6-8-19-7-4-5-12-22(19)20)26-18-24(13-15-28-16-14-24)29-21-10-2-1-3-11-21/h1-12H,13-18H2,(H2,25,26,27)
InChIKeyMTBLJKUMXWXMHZ-UHFFFAOYSA-N
XLogP4.98
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(naphthalen-1-ylmethyl)-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea?
The IUPAC name of 1-(naphthalen-1-ylmethyl)-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea (CID 72717033) is 1-(naphthalen-1-ylmethyl)-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea.
What is the SMILES notation for 1-(naphthalen-1-ylmethyl)-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea?
The canonical SMILES for 1-(naphthalen-1-ylmethyl)-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea is O=C(NCc1cccc2ccccc12)NCC1(Sc2ccccc2)CCOCC1.
What is the InChIKey of 1-(naphthalen-1-ylmethyl)-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea?
The InChIKey is MTBLJKUMXWXMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O2S/c27-23(25-17-20-9-6-8-19-7-4-5-12-22(19)20)26-18-24(13-15-28-16-14-24)29-21-10-2-1-3-11-21/h1-12H,13-18H2,(H2,25,26,27).
What are the key properties of 1-(naphthalen-1-ylmethyl)-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea?
1-(naphthalen-1-ylmethyl)-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea has a molecular weight of 406.55 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(naphthalen-1-ylmethyl)-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea is sourced from PubChem (CID 72717033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).