N-(3-methylphenyl)-N-methylsulfanylcarbamoyl chloride

C9H10ClNOS — CID 176550648

IUPACN-(3-methylphenyl)-N-methylsulfanylcarbamoyl chloride
SMILESCSN(C(=O)Cl)c1cccc(C)c1
InChIInChI=1S/C9H10ClNOS/c1-7-4-3-5-8(6-7)11(13-2)9(10)12/h3-6H,1-2H3
InChIKeyCIBMORKNANZNJJ-UHFFFAOYSA-N
MW215.71 g/mol
LogP3.44
Rot. Bonds2

About N-(3-methylphenyl)-N-methylsulfanylcarbamoyl chloride

N-(3-methylphenyl)-N-methylsulfanylcarbamoyl chloride (PubChem CID 176550648) has the molecular formula C9H10ClNOS and a molecular weight of 215.71 g/mol. Its IUPAC name is N-(3-methylphenyl)-N-methylsulfanylcarbamoyl chloride.

Molecular Properties

Compound NameN-(3-methylphenyl)-N-methylsulfanylcarbamoyl chloride
PubChem CID176550648
Molecular FormulaC9H10ClNOS
Molecular Weight215.71 g/mol
Exact Mass215.02
IUPAC NameN-(3-methylphenyl)-N-methylsulfanylcarbamoyl chloride
SMILESCSN(C(=O)Cl)c1cccc(C)c1
InChIInChI=1S/C9H10ClNOS/c1-7-4-3-5-8(6-7)11(13-2)9(10)12/h3-6H,1-2H3
InChIKeyCIBMORKNANZNJJ-UHFFFAOYSA-N
XLogP3.44
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.71
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N-(3-methylphenyl)carbamoyl chloride
CID 79001605
2-(3-methyl-N-methylsulfanylanilino)acetamide
CID 142236942
1-N-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-1-N,4-N,4-N-tris(3-methylphenyl)benzene-1,4-diamine
CID 20734413
2,2,2-trichloro-N-ethyl-N-(3-methylphenyl)acetamide
CID 533177
ethane;3-methyl-N,N-diphenylaniline
CID 145208007
2-[N-(1-carboxyethyl)-3-methylanilino]propanoic acid
CID 18692796
1-N,1-N'-dimethyl-1-N,1-N'-bis(3-methylphenyl)prop-1-ene-1,1-diamine
CID 70524092
2-(3-methyl-N-propylanilino)acetic acid
CID 83559836
3-(N,3-dimethylanilino)butanoic acid
CID 82112997
3-amino-N-ethyl-N-(3-methylphenyl)propanamide
CID 22692119
N,2-dimethyl-N-(3-methylphenyl)benzamide;ethane
CID 91376275
1-N,4-N-bis(3-methylphenyl)-1-N,4-N-diphenylcyclohexane-1,4-dicarboxamide
CID 59642236

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-N-methylsulfanylcarbamoyl chloride?
The IUPAC name of N-(3-methylphenyl)-N-methylsulfanylcarbamoyl chloride (CID 176550648) is N-(3-methylphenyl)-N-methylsulfanylcarbamoyl chloride.
What is the SMILES notation for N-(3-methylphenyl)-N-methylsulfanylcarbamoyl chloride?
The canonical SMILES for N-(3-methylphenyl)-N-methylsulfanylcarbamoyl chloride is CSN(C(=O)Cl)c1cccc(C)c1.
What is the InChIKey of N-(3-methylphenyl)-N-methylsulfanylcarbamoyl chloride?
The InChIKey is CIBMORKNANZNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNOS/c1-7-4-3-5-8(6-7)11(13-2)9(10)12/h3-6H,1-2H3.
What are the key properties of N-(3-methylphenyl)-N-methylsulfanylcarbamoyl chloride?
N-(3-methylphenyl)-N-methylsulfanylcarbamoyl chloride has a molecular weight of 215.71 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-N-methylsulfanylcarbamoyl chloride is sourced from PubChem (CID 176550648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).