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

C26H28N2O2S — CID 72717034

IUPAC1-benzhydryl-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea
SMILESO=C(NCC1(Sc2ccccc2)CCOCC1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H28N2O2S/c29-25(28-24(21-10-4-1-5-11-21)22-12-6-2-7-13-22)27-20-26(16-18-30-19-17-26)31-23-14-8-3-9-15-23/h1-15,24H,16-20H2,(H2,27,28,29)
InChIKeySIZAQCMDEUSOTO-UHFFFAOYSA-N
MW432.59 g/mol
LogP5.42
Rot. Bonds7

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

1-benzhydryl-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea (PubChem CID 72717034) has the molecular formula C26H28N2O2S and a molecular weight of 432.59 g/mol. Its IUPAC name is 1-benzhydryl-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea.

Molecular Properties

Compound Name1-benzhydryl-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea
PubChem CID72717034
Molecular FormulaC26H28N2O2S
Molecular Weight432.59 g/mol
Exact Mass432.19
IUPAC Name1-benzhydryl-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea
SMILESO=C(NCC1(Sc2ccccc2)CCOCC1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H28N2O2S/c29-25(28-24(21-10-4-1-5-11-21)22-12-6-2-7-13-22)27-20-26(16-18-30-19-17-26)31-23-14-8-3-9-15-23/h1-15,24H,16-20H2,(H2,27,28,29)
InChIKeySIZAQCMDEUSOTO-UHFFFAOYSA-N
XLogP5.42
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.59
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]propanamide
CID 90604589
1-cyclopropyl-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea
CID 90604890
2-ethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]butanamide
CID 90604592
N-methyl-N'-[(4-phenylsulfanyloxan-4-yl)methyl]oxamide
CID 90604785
1-cycloheptyl-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea
CID 90604925
1-benzhydryl-3-[[(3S)-3-hydroxyoxolan-3-yl]methyl]urea
CID 129357143
1-(naphthalen-1-ylmethyl)-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea
CID 72717033
4,4,4-trifluoro-N-[(4-phenylsulfanyloxan-4-yl)methyl]butanamide
CID 90604934
2,5-dichloro-N-[(4-phenylsulfanyloxan-4-yl)methyl]benzamide
CID 72716994
N'-(4-acetamidophenyl)-N-[(4-phenylsulfanyloxan-4-yl)methyl]oxamide
CID 90604856
2-phenoxy-N-[(4-phenylsulfanyloxan-4-yl)methyl]benzamide
CID 90523291
5-methyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]-1,2-oxazole-4-carboxamide
CID 72719907

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea?
The IUPAC name of 1-benzhydryl-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea (CID 72717034) is 1-benzhydryl-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea.
What is the SMILES notation for 1-benzhydryl-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea?
The canonical SMILES for 1-benzhydryl-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea is O=C(NCC1(Sc2ccccc2)CCOCC1)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-benzhydryl-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea?
The InChIKey is SIZAQCMDEUSOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O2S/c29-25(28-24(21-10-4-1-5-11-21)22-12-6-2-7-13-22)27-20-26(16-18-30-19-17-26)31-23-14-8-3-9-15-23/h1-15,24H,16-20H2,(H2,27,28,29).
What are the key properties of 1-benzhydryl-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea?
1-benzhydryl-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea has a molecular weight of 432.59 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea is sourced from PubChem (CID 72717034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).