2-isocyano-N-(3-methylsulfanylphenyl)acetamide

C10H10N2OS — CID 108814742

IUPAC2-isocyano-N-(3-methylsulfanylphenyl)acetamide
SMILES[C-]#[N+]CC(=O)Nc1cccc(SC)c1
InChIInChI=1S/C10H10N2OS/c1-11-7-10(13)12-8-4-3-5-9(6-8)14-2/h3-6H,7H2,2H3,(H,12,13)
InChIKeyLFHNTLGJNVXTOV-UHFFFAOYSA-N
MW206.27 g/mol
LogP2.27
Rot. Bonds3

About 2-isocyano-N-(3-methylsulfanylphenyl)acetamide

2-isocyano-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 108814742) has the molecular formula C10H10N2OS and a molecular weight of 206.27 g/mol. Its IUPAC name is 2-isocyano-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-isocyano-N-(3-methylsulfanylphenyl)acetamide
PubChem CID108814742
Molecular FormulaC10H10N2OS
Molecular Weight206.27 g/mol
Exact Mass206.05
IUPAC Name2-isocyano-N-(3-methylsulfanylphenyl)acetamide
SMILES[C-]#[N+]CC(=O)Nc1cccc(SC)c1
InChIInChI=1S/C10H10N2OS/c1-11-7-10(13)12-8-4-3-5-9(6-8)14-2/h3-6H,7H2,2H3,(H,12,13)
InChIKeyLFHNTLGJNVXTOV-UHFFFAOYSA-N
XLogP2.27
TPSA33.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methylsulfanylphenyl)-2-sulfanylacetamide
CID 54336720
4-(3-methylsulfanylanilino)-4-oxobutanoate
CID 4085618
2-azido-N-(3-methylsulfanylphenyl)acetamide
CID 52940390
6-(3-methylsulfanylanilino)-6-oxohexanoic acid
CID 43529412
(3-methylsulfanylphenyl)carbamothioic S-acid
CID 154169667
3-(ethylamino)-N-(3-methylsulfanylphenyl)propanamide
CID 62831539
4-amino-N-(3-methylsulfanylphenyl)butanamide;hydrochloride
CID 119262097
2-butylsulfanyl-N-(3-methylsulfanylphenyl)acetamide
CID 112781325
2-(4-methylphenyl)sulfanyl-N-(3-methylsulfanylphenyl)acetamide
CID 738709
2-[1-(aminomethyl)cyclobutyl]-N-(3-methylsulfanylphenyl)acetamide
CID 81167247
2-chloro-N-[(3-methylsulfanylphenyl)carbamoyl]acetamide
CID 43145996
2-(azocan-1-ium-1-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 8583796

Frequently Asked Questions

What is the IUPAC name of 2-isocyano-N-(3-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-isocyano-N-(3-methylsulfanylphenyl)acetamide (CID 108814742) is 2-isocyano-N-(3-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-isocyano-N-(3-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-isocyano-N-(3-methylsulfanylphenyl)acetamide is [C-]#[N+]CC(=O)Nc1cccc(SC)c1.
What is the InChIKey of 2-isocyano-N-(3-methylsulfanylphenyl)acetamide?
The InChIKey is LFHNTLGJNVXTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2OS/c1-11-7-10(13)12-8-4-3-5-9(6-8)14-2/h3-6H,7H2,2H3,(H,12,13).
What are the key properties of 2-isocyano-N-(3-methylsulfanylphenyl)acetamide?
2-isocyano-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 206.27 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-N-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 108814742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).