N-(4-benzylsulfanyl-3-methoxyphenyl)formamide;4-fluoro-N-(1-phenylpropan-2-yl)benzamide

C31H31FN2O3S — CID 156652788

IUPACN-(4-benzylsulfanyl-3-methoxyphenyl)formamide;4-fluoro-N-(1-phenylpropan-2-yl)benzamide
SMILESCC(Cc1ccccc1)NC(=O)c1ccc(F)cc1.COc1cc(NC=O)ccc1SCc1ccccc1
InChIInChI=1S/C16H16FNO.C15H15NO2S/c1-12(11-13-5-3-2-4-6-13)18-16(19)14-7-9-15(17)10-8-14;1-18-14-9-13(16-11-17)7-8-15(14)19-10-12-5-3-2-4-6-12/h2-10,12H,11H2,1H3,(H,18,19);2-9,11H,10H2,1H3,(H,16,17)
InChIKeyZTHAAQBCWHXGJH-UHFFFAOYSA-N
MW530.67 g/mol
LogP6.74
Rot. Bonds10

About N-(4-benzylsulfanyl-3-methoxyphenyl)formamide;4-fluoro-N-(1-phenylpropan-2-yl)benzamide

N-(4-benzylsulfanyl-3-methoxyphenyl)formamide;4-fluoro-N-(1-phenylpropan-2-yl)benzamide (PubChem CID 156652788) has the molecular formula C31H31FN2O3S and a molecular weight of 530.67 g/mol. Its IUPAC name is N-(4-benzylsulfanyl-3-methoxyphenyl)formamide;4-fluoro-N-(1-phenylpropan-2-yl)benzamide.

Molecular Properties

Compound NameN-(4-benzylsulfanyl-3-methoxyphenyl)formamide;4-fluoro-N-(1-phenylpropan-2-yl)benzamide
PubChem CID156652788
Molecular FormulaC31H31FN2O3S
Molecular Weight530.67 g/mol
Exact Mass530.20
IUPAC NameN-(4-benzylsulfanyl-3-methoxyphenyl)formamide;4-fluoro-N-(1-phenylpropan-2-yl)benzamide
SMILESCC(Cc1ccccc1)NC(=O)c1ccc(F)cc1.COc1cc(NC=O)ccc1SCc1ccccc1
InChIInChI=1S/C16H16FNO.C15H15NO2S/c1-12(11-13-5-3-2-4-6-13)18-16(19)14-7-9-15(17)10-8-14;1-18-14-9-13(16-11-17)7-8-15(14)19-10-12-5-3-2-4-6-12/h2-10,12H,11H2,1H3,(H,18,19);2-9,11H,10H2,1H3,(H,16,17)
InChIKeyZTHAAQBCWHXGJH-UHFFFAOYSA-N
XLogP6.74
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3,4-dimethoxy-N-(1-phenylpropan-2-yl)benzamide
CID 2843229
N-(4-benzylsulfanylphenyl)formamide;ethane;4-fluoro-N-methyl-N-(1-phenylpropan-2-yl)benzamide
CID 156652832
2-amino-N-(4-benzylsulfanyl-3-methoxyphenyl)-3-phenylpropanamide;ethane
CID 156652623
N-[1-(3,4-dimethoxyphenyl)-2-phenylethyl]-4-fluorobenzamide
CID 4318672
3,4,5-trimethoxy-N-[(2R)-1-phenylpropan-2-yl]benzamide
CID 888468
methyl 2-[(4-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531401
4-methoxy-3-nitro-N-(1-phenylpropan-2-yl)benzamide
CID 2908679
4-fluoro-N-[1-(2-methylphenyl)propan-2-yl]benzamide
CID 47296505
6-methoxy-N-(1-phenylpropan-2-yl)naphthalene-2-carboxamide
CID 142841274
N-(1-phenylpropan-2-yl)-4-sulfanylbenzamide
CID 107029231
4-fluoro-3-methyl-N-(1-phenylpropan-2-yl)benzamide
CID 63213334
4-methoxy-N-[(2R)-4-phenylbutan-2-yl]benzamide
CID 854833

Frequently Asked Questions

What is the IUPAC name of N-(4-benzylsulfanyl-3-methoxyphenyl)formamide;4-fluoro-N-(1-phenylpropan-2-yl)benzamide?
The IUPAC name of N-(4-benzylsulfanyl-3-methoxyphenyl)formamide;4-fluoro-N-(1-phenylpropan-2-yl)benzamide (CID 156652788) is N-(4-benzylsulfanyl-3-methoxyphenyl)formamide;4-fluoro-N-(1-phenylpropan-2-yl)benzamide.
What is the SMILES notation for N-(4-benzylsulfanyl-3-methoxyphenyl)formamide;4-fluoro-N-(1-phenylpropan-2-yl)benzamide?
The canonical SMILES for N-(4-benzylsulfanyl-3-methoxyphenyl)formamide;4-fluoro-N-(1-phenylpropan-2-yl)benzamide is CC(Cc1ccccc1)NC(=O)c1ccc(F)cc1.COc1cc(NC=O)ccc1SCc1ccccc1.
What is the InChIKey of N-(4-benzylsulfanyl-3-methoxyphenyl)formamide;4-fluoro-N-(1-phenylpropan-2-yl)benzamide?
The InChIKey is ZTHAAQBCWHXGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO.C15H15NO2S/c1-12(11-13-5-3-2-4-6-13)18-16(19)14-7-9-15(17)10-8-14;1-18-14-9-13(16-11-17)7-8-15(14)19-10-12-5-3-2-4-6-12/h2-10,12H,11H2,1H3,(H,18,19);2-9,11H,10H2,1H3,(H,16,17).
What are the key properties of N-(4-benzylsulfanyl-3-methoxyphenyl)formamide;4-fluoro-N-(1-phenylpropan-2-yl)benzamide?
N-(4-benzylsulfanyl-3-methoxyphenyl)formamide;4-fluoro-N-(1-phenylpropan-2-yl)benzamide has a molecular weight of 530.67 g/mol, XLogP of 6.74, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-benzylsulfanyl-3-methoxyphenyl)formamide;4-fluoro-N-(1-phenylpropan-2-yl)benzamide is sourced from PubChem (CID 156652788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).