methyl 2,2-dichloro-1-methyl-N-(phenylcarbamoyloxy)cyclopropane-1-carboximidothioate

C13H14Cl2N2O2S — CID 173422147

IUPACmethyl 2,2-dichloro-1-methyl-N-(phenylcarbamoyloxy)cyclopropane-1-carboximidothioate
SMILESCSC(=NOC(=O)Nc1ccccc1)C1(C)CC1(Cl)Cl
InChIInChI=1S/C13H14Cl2N2O2S/c1-12(8-13(12,14)15)10(20-2)17-19-11(18)16-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,16,18)
InChIKeyTXNGJXYODPVBMR-UHFFFAOYSA-N
MW333.24 g/mol
LogP4.50
Rot. Bonds3

About methyl 2,2-dichloro-1-methyl-N-(phenylcarbamoyloxy)cyclopropane-1-carboximidothioate

methyl 2,2-dichloro-1-methyl-N-(phenylcarbamoyloxy)cyclopropane-1-carboximidothioate (PubChem CID 173422147) has the molecular formula C13H14Cl2N2O2S and a molecular weight of 333.24 g/mol. Its IUPAC name is methyl 2,2-dichloro-1-methyl-N-(phenylcarbamoyloxy)cyclopropane-1-carboximidothioate.

Molecular Properties

Compound Namemethyl 2,2-dichloro-1-methyl-N-(phenylcarbamoyloxy)cyclopropane-1-carboximidothioate
PubChem CID173422147
Molecular FormulaC13H14Cl2N2O2S
Molecular Weight333.24 g/mol
Exact Mass332.02
IUPAC Namemethyl 2,2-dichloro-1-methyl-N-(phenylcarbamoyloxy)cyclopropane-1-carboximidothioate
SMILESCSC(=NOC(=O)Nc1ccccc1)C1(C)CC1(Cl)Cl
InChIInChI=1S/C13H14Cl2N2O2S/c1-12(8-13(12,14)15)10(20-2)17-19-11(18)16-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,16,18)
InChIKeyTXNGJXYODPVBMR-UHFFFAOYSA-N
XLogP4.50
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.24
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2,2-dichloro-1-methyl-N-(phenylcarbamoyloxy)cyclopropane-1-carboximidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-dichloro-1-methyl-N-phenylcyclopropane-1-carboxamide
CID 16624359
4-[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]benzamide
CID 26636437
[[amino-(3-methylphenyl)methylidene]amino] N-phenylcarbamate
CID 71329912
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 9454574
[(E)-(2-hydroxy-1,2-diphenylethylidene)amino] N-phenylcarbamate
CID 6371713
[(Z)-[2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropylidene]amino] N-phenylcarbamate
CID 59167647
CID 68594224
CID 68594224
[2-(4-acetamidoanilino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 5217667
(benzhydrylideneamino) N-(3-chlorophenyl)carbamate
CID 3836525
2-chloropropan-2-yl N-phenylcarbamate
CID 70225555
(1S)-2,2-dichloro-N-phenylcyclopropane-1-carboxamide
CID 7946169
[2-(4-chloroanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2619177

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dichloro-1-methyl-N-(phenylcarbamoyloxy)cyclopropane-1-carboximidothioate?
The IUPAC name of methyl 2,2-dichloro-1-methyl-N-(phenylcarbamoyloxy)cyclopropane-1-carboximidothioate (CID 173422147) is methyl 2,2-dichloro-1-methyl-N-(phenylcarbamoyloxy)cyclopropane-1-carboximidothioate.
What is the SMILES notation for methyl 2,2-dichloro-1-methyl-N-(phenylcarbamoyloxy)cyclopropane-1-carboximidothioate?
The canonical SMILES for methyl 2,2-dichloro-1-methyl-N-(phenylcarbamoyloxy)cyclopropane-1-carboximidothioate is CSC(=NOC(=O)Nc1ccccc1)C1(C)CC1(Cl)Cl.
What is the InChIKey of methyl 2,2-dichloro-1-methyl-N-(phenylcarbamoyloxy)cyclopropane-1-carboximidothioate?
The InChIKey is TXNGJXYODPVBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2O2S/c1-12(8-13(12,14)15)10(20-2)17-19-11(18)16-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,16,18).
What are the key properties of methyl 2,2-dichloro-1-methyl-N-(phenylcarbamoyloxy)cyclopropane-1-carboximidothioate?
methyl 2,2-dichloro-1-methyl-N-(phenylcarbamoyloxy)cyclopropane-1-carboximidothioate has a molecular weight of 333.24 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dichloro-1-methyl-N-(phenylcarbamoyloxy)cyclopropane-1-carboximidothioate is sourced from PubChem (CID 173422147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).