N-[3-(3-cyanopropoxy)phenyl]-4-methylsulfanylbenzamide

C18H18N2O2S — CID 87026604

IUPACN-[3-(3-cyanopropoxy)phenyl]-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)Nc2cccc(OCCCC#N)c2)cc1
InChIInChI=1S/C18H18N2O2S/c1-23-17-9-7-14(8-10-17)18(21)20-15-5-4-6-16(13-15)22-12-3-2-11-19/h4-10,13H,2-3,12H2,1H3,(H,20,21)
InChIKeyRZBRIXCNTGTWRS-UHFFFAOYSA-N
MW326.42 g/mol
LogP4.34
Rot. Bonds7

About N-[3-(3-cyanopropoxy)phenyl]-4-methylsulfanylbenzamide

N-[3-(3-cyanopropoxy)phenyl]-4-methylsulfanylbenzamide (PubChem CID 87026604) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is N-[3-(3-cyanopropoxy)phenyl]-4-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[3-(3-cyanopropoxy)phenyl]-4-methylsulfanylbenzamide
PubChem CID87026604
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC NameN-[3-(3-cyanopropoxy)phenyl]-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)Nc2cccc(OCCCC#N)c2)cc1
InChIInChI=1S/C18H18N2O2S/c1-23-17-9-7-14(8-10-17)18(21)20-15-5-4-6-16(13-15)22-12-3-2-11-19/h4-10,13H,2-3,12H2,1H3,(H,20,21)
InChIKeyRZBRIXCNTGTWRS-UHFFFAOYSA-N
XLogP4.34
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3-cyanopropoxy)phenyl]-4-(methylsulfanylmethyl)benzamide
CID 87026598
N-[3-(3-cyanopropoxy)phenyl]-4-(cyclopropylcarbamoylamino)benzamide
CID 55878588
1-N,4-N-bis(3-hexoxyphenyl)benzene-1,4-dicarboxamide
CID 17094971
N-[3-(3-cyanopropoxy)phenyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide
CID 87026616
4-methylsulfanyl-N-[3-(pyridin-3-ylmethoxy)phenyl]benzamide
CID 78890950
N-[5-[[3-(3-cyanopropoxy)phenyl]carbamoyl]-2-methylphenyl]furan-2-carboxamide
CID 55879850
N-[3-(3-cyanopropoxy)phenyl]-2-methyl-2-(methylamino)propanamide
CID 62847252
3-amino-N-[3-(3-cyanopropoxy)phenyl]-2-methylpropanamide
CID 62670693
2-amino-N-[3-(3-cyanopropoxy)phenyl]-3-methylbutanamide
CID 60927001
4-methylsulfanyl-N-(3-methylsulfanylphenyl)benzamide
CID 9403388
2,5-dichloro-N-[3-(3-cyanopropoxy)phenyl]thiophene-3-carboxamide
CID 87026605
N-[3-(cyanomethoxy)phenyl]-4-methoxybenzamide
CID 43369186

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-cyanopropoxy)phenyl]-4-methylsulfanylbenzamide?
The IUPAC name of N-[3-(3-cyanopropoxy)phenyl]-4-methylsulfanylbenzamide (CID 87026604) is N-[3-(3-cyanopropoxy)phenyl]-4-methylsulfanylbenzamide.
What is the SMILES notation for N-[3-(3-cyanopropoxy)phenyl]-4-methylsulfanylbenzamide?
The canonical SMILES for N-[3-(3-cyanopropoxy)phenyl]-4-methylsulfanylbenzamide is CSc1ccc(C(=O)Nc2cccc(OCCCC#N)c2)cc1.
What is the InChIKey of N-[3-(3-cyanopropoxy)phenyl]-4-methylsulfanylbenzamide?
The InChIKey is RZBRIXCNTGTWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-23-17-9-7-14(8-10-17)18(21)20-15-5-4-6-16(13-15)22-12-3-2-11-19/h4-10,13H,2-3,12H2,1H3,(H,20,21).
What are the key properties of N-[3-(3-cyanopropoxy)phenyl]-4-methylsulfanylbenzamide?
N-[3-(3-cyanopropoxy)phenyl]-4-methylsulfanylbenzamide has a molecular weight of 326.42 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-cyanopropoxy)phenyl]-4-methylsulfanylbenzamide is sourced from PubChem (CID 87026604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).