2-chloro-N-(2,4-dimethylphenyl)-N-(isothiocyanatomethyl)acetamide

C12H13ClN2OS — CID 24976201

IUPAC2-chloro-N-(2,4-dimethylphenyl)-N-(isothiocyanatomethyl)acetamide
SMILESCc1ccc(N(CN=C=S)C(=O)CCl)c(C)c1
InChIInChI=1S/C12H13ClN2OS/c1-9-3-4-11(10(2)5-9)15(7-14-8-17)12(16)6-13/h3-5H,6-7H2,1-2H3
InChIKeyRVZUTQRFBQRMSO-UHFFFAOYSA-N
MW268.77 g/mol
LogP2.94
Rot. Bonds4

About 2-chloro-N-(2,4-dimethylphenyl)-N-(isothiocyanatomethyl)acetamide

2-chloro-N-(2,4-dimethylphenyl)-N-(isothiocyanatomethyl)acetamide (PubChem CID 24976201) has the molecular formula C12H13ClN2OS and a molecular weight of 268.77 g/mol. Its IUPAC name is 2-chloro-N-(2,4-dimethylphenyl)-N-(isothiocyanatomethyl)acetamide.

Molecular Properties

Compound Name2-chloro-N-(2,4-dimethylphenyl)-N-(isothiocyanatomethyl)acetamide
PubChem CID24976201
Molecular FormulaC12H13ClN2OS
Molecular Weight268.77 g/mol
Exact Mass268.04
IUPAC Name2-chloro-N-(2,4-dimethylphenyl)-N-(isothiocyanatomethyl)acetamide
SMILESCc1ccc(N(CN=C=S)C(=O)CCl)c(C)c1
InChIInChI=1S/C12H13ClN2OS/c1-9-3-4-11(10(2)5-9)15(7-14-8-17)12(16)6-13/h3-5H,6-7H2,1-2H3
InChIKeyRVZUTQRFBQRMSO-UHFFFAOYSA-N
XLogP2.94
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.77
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-(2,4-dimethylphenyl)-N-ethylacetamide
CID 131561562
2-chloro-N-(2,5-dimethylphenyl)-N-[(3-methylphenyl)methyl]acetamide
CID 39425790
2-(N-acetyl-2,4-dimethylanilino)-N-(2,5-dimethylphenyl)acetamide
CID 113167944
N-benzyl-2-chloro-N-(4-chloro-2-methylphenyl)acetamide
CID 39443973
N-(2,4-dimethylphenyl)-N-ethyl-2-methylpropanamide
CID 78853766
3-(N-acetyl-2,4-dimethylanilino)-N-(2,5-dimethylphenyl)propanamide
CID 113124205
N-(2,4-dimethylphenyl)-3-hydroxy-N-methylpropanamide
CID 115138834
N-(2,4-dimethylphenyl)-N-[2-[(2,4-dimethylphenyl)sulfonylamino]ethyl]acetamide
CID 113057732
2-chloro-N-methyl-N-(2,4,6-trimethylphenyl)acetamide
CID 82080926
2-chloro-N-(4-chloro-2-methylphenyl)-N-(1,3-dioxan-2-ylmethyl)acetamide
CID 21403865
2-chloro-N-(2,3-dimethylphenyl)-N-[(3-methylphenyl)methyl]acetamide
CID 39425799
3-(N-butanoyl-2,4-dimethylanilino)-2-methylpropanoic acid
CID 82320825

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2,4-dimethylphenyl)-N-(isothiocyanatomethyl)acetamide?
The IUPAC name of 2-chloro-N-(2,4-dimethylphenyl)-N-(isothiocyanatomethyl)acetamide (CID 24976201) is 2-chloro-N-(2,4-dimethylphenyl)-N-(isothiocyanatomethyl)acetamide.
What is the SMILES notation for 2-chloro-N-(2,4-dimethylphenyl)-N-(isothiocyanatomethyl)acetamide?
The canonical SMILES for 2-chloro-N-(2,4-dimethylphenyl)-N-(isothiocyanatomethyl)acetamide is Cc1ccc(N(CN=C=S)C(=O)CCl)c(C)c1.
What is the InChIKey of 2-chloro-N-(2,4-dimethylphenyl)-N-(isothiocyanatomethyl)acetamide?
The InChIKey is RVZUTQRFBQRMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2OS/c1-9-3-4-11(10(2)5-9)15(7-14-8-17)12(16)6-13/h3-5H,6-7H2,1-2H3.
What are the key properties of 2-chloro-N-(2,4-dimethylphenyl)-N-(isothiocyanatomethyl)acetamide?
2-chloro-N-(2,4-dimethylphenyl)-N-(isothiocyanatomethyl)acetamide has a molecular weight of 268.77 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2,4-dimethylphenyl)-N-(isothiocyanatomethyl)acetamide is sourced from PubChem (CID 24976201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).