N-[(3-fluorophenyl)methyl]-2-propan-2-ylsulfanylbenzamide

C17H18FNOS — CID 53285873

IUPACN-[(3-fluorophenyl)methyl]-2-propan-2-ylsulfanylbenzamide
SMILESCC(C)Sc1ccccc1C(=O)NCc1cccc(F)c1
InChIInChI=1S/C17H18FNOS/c1-12(2)21-16-9-4-3-8-15(16)17(20)19-11-13-6-5-7-14(18)10-13/h3-10,12H,11H2,1-2H3,(H,19,20)
InChIKeyHRUMJZNMJLSUAU-UHFFFAOYSA-N
MW303.40 g/mol
LogP4.26
Rot. Bonds5

About N-[(3-fluorophenyl)methyl]-2-propan-2-ylsulfanylbenzamide

N-[(3-fluorophenyl)methyl]-2-propan-2-ylsulfanylbenzamide (PubChem CID 53285873) has the molecular formula C17H18FNOS and a molecular weight of 303.40 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-2-propan-2-ylsulfanylbenzamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-2-propan-2-ylsulfanylbenzamide
PubChem CID53285873
Molecular FormulaC17H18FNOS
Molecular Weight303.40 g/mol
Exact Mass303.11
IUPAC NameN-[(3-fluorophenyl)methyl]-2-propan-2-ylsulfanylbenzamide
SMILESCC(C)Sc1ccccc1C(=O)NCc1cccc(F)c1
InChIInChI=1S/C17H18FNOS/c1-12(2)21-16-9-4-3-8-15(16)17(20)19-11-13-6-5-7-14(18)10-13/h3-10,12H,11H2,1-2H3,(H,19,20)
InChIKeyHRUMJZNMJLSUAU-UHFFFAOYSA-N
XLogP4.26
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 46447840
N-benzyl-2-methylsulfanylbenzamide
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CID 28889361
N-[(3-fluorophenyl)methyl]-3-hydroxy-2-methylbenzamide
CID 82795234
2-amino-N-[(3-fluorophenyl)methyl]propanamide
CID 43123316
2-[2-[(3-butoxyphenyl)methylcarbamoyl]phenyl]sulfanylpropanoic acid
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2-fluoro-N-[1-[(3-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 46447828
N-(3-aminobutyl)-2-propan-2-ylsulfanylbenzamide
CID 119498074
2,4-dichloro-N-[(3-fluorophenyl)methyl]benzamide
CID 127502749
2-propan-2-ylsulfanyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide
CID 55556512
2-N,6-N-bis[(3-fluorophenyl)methyl]pyridine-2,6-dicarboxamide
CID 20929906
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CID 79214611

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-2-propan-2-ylsulfanylbenzamide?
The IUPAC name of N-[(3-fluorophenyl)methyl]-2-propan-2-ylsulfanylbenzamide (CID 53285873) is N-[(3-fluorophenyl)methyl]-2-propan-2-ylsulfanylbenzamide.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-2-propan-2-ylsulfanylbenzamide?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-2-propan-2-ylsulfanylbenzamide is CC(C)Sc1ccccc1C(=O)NCc1cccc(F)c1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-2-propan-2-ylsulfanylbenzamide?
The InChIKey is HRUMJZNMJLSUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNOS/c1-12(2)21-16-9-4-3-8-15(16)17(20)19-11-13-6-5-7-14(18)10-13/h3-10,12H,11H2,1-2H3,(H,19,20).
What are the key properties of N-[(3-fluorophenyl)methyl]-2-propan-2-ylsulfanylbenzamide?
N-[(3-fluorophenyl)methyl]-2-propan-2-ylsulfanylbenzamide has a molecular weight of 303.40 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-2-propan-2-ylsulfanylbenzamide is sourced from PubChem (CID 53285873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).