N-(cyanomethyl)-2-(4-hydroxynaphthalen-1-yl)sulfanylacetamide

C14H12N2O2S — CID 112596059

IUPACN-(cyanomethyl)-2-(4-hydroxynaphthalen-1-yl)sulfanylacetamide
SMILESN#CCNC(=O)CSc1ccc(O)c2ccccc12
InChIInChI=1S/C14H12N2O2S/c15-7-8-16-14(18)9-19-13-6-5-12(17)10-3-1-2-4-11(10)13/h1-6,17H,8-9H2,(H,16,18)
InChIKeyLXOJNUNOVAMXAR-UHFFFAOYSA-N
MW272.33 g/mol
LogP2.28
Rot. Bonds4

About N-(cyanomethyl)-2-(4-hydroxynaphthalen-1-yl)sulfanylacetamide

N-(cyanomethyl)-2-(4-hydroxynaphthalen-1-yl)sulfanylacetamide (PubChem CID 112596059) has the molecular formula C14H12N2O2S and a molecular weight of 272.33 g/mol. Its IUPAC name is N-(cyanomethyl)-2-(4-hydroxynaphthalen-1-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-(4-hydroxynaphthalen-1-yl)sulfanylacetamide
PubChem CID112596059
Molecular FormulaC14H12N2O2S
Molecular Weight272.33 g/mol
Exact Mass272.06
IUPAC NameN-(cyanomethyl)-2-(4-hydroxynaphthalen-1-yl)sulfanylacetamide
SMILESN#CCNC(=O)CSc1ccc(O)c2ccccc12
InChIInChI=1S/C14H12N2O2S/c15-7-8-16-14(18)9-19-13-6-5-12(17)10-3-1-2-4-11(10)13/h1-6,17H,8-9H2,(H,16,18)
InChIKeyLXOJNUNOVAMXAR-UHFFFAOYSA-N
XLogP2.28
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-3-methylphenyl)sulfanyl-N-(cyanomethyl)acetamide
CID 79146657
3-(4-hydroxynaphthalen-1-yl)sulfanylpropanehydrazide
CID 112596219
2-(5-amino-2-methylphenyl)sulfanyl-N-(cyanomethyl)acetamide
CID 79141432
4-(2-chloroprop-2-enylsulfanyl)naphthalen-1-ol
CID 112596094
4-(4-hydroxynaphthalen-1-yl)sulfanylbutanehydrazide
CID 112596217
methyl (Z)-2-ethyl-4-(4-hydroxynaphthalen-1-yl)sulfanylbut-2-enoate
CID 115945081
4-[2-(2-methoxyethoxy)ethylsulfanyl]naphthalen-1-ol
CID 112596118
N-butyl-2-(2-hydroxyphenyl)sulfanylacetamide
CID 62028199
2-[(4-hydroxynaphthalen-1-yl)sulfanylmethyl]isoindole-1,3-dione
CID 130649551
4-(2-methylsulfonylethylsulfanyl)naphthalen-1-ol
CID 112596009
N-(cyanomethyl)-2-(3,4-dichlorophenyl)sulfanylacetamide
CID 71995493
sodium;hydride;(4-hydroxynaphthalen-1-yl)sulfanylformic acid
CID 174459898

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-(4-hydroxynaphthalen-1-yl)sulfanylacetamide?
The IUPAC name of N-(cyanomethyl)-2-(4-hydroxynaphthalen-1-yl)sulfanylacetamide (CID 112596059) is N-(cyanomethyl)-2-(4-hydroxynaphthalen-1-yl)sulfanylacetamide.
What is the SMILES notation for N-(cyanomethyl)-2-(4-hydroxynaphthalen-1-yl)sulfanylacetamide?
The canonical SMILES for N-(cyanomethyl)-2-(4-hydroxynaphthalen-1-yl)sulfanylacetamide is N#CCNC(=O)CSc1ccc(O)c2ccccc12.
What is the InChIKey of N-(cyanomethyl)-2-(4-hydroxynaphthalen-1-yl)sulfanylacetamide?
The InChIKey is LXOJNUNOVAMXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2S/c15-7-8-16-14(18)9-19-13-6-5-12(17)10-3-1-2-4-11(10)13/h1-6,17H,8-9H2,(H,16,18).
What are the key properties of N-(cyanomethyl)-2-(4-hydroxynaphthalen-1-yl)sulfanylacetamide?
N-(cyanomethyl)-2-(4-hydroxynaphthalen-1-yl)sulfanylacetamide has a molecular weight of 272.33 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-(4-hydroxynaphthalen-1-yl)sulfanylacetamide is sourced from PubChem (CID 112596059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).