ethyl N-(4-chlorophenyl)-N'-methylcarbamimidothioate

C10H13ClN2S — CID 13200591

IUPACethyl N-(4-chlorophenyl)-N'-methylcarbamimidothioate
SMILESCCS/C(=N\C)Nc1ccc(Cl)cc1
InChIInChI=1S/C10H13ClN2S/c1-3-14-10(12-2)13-9-6-4-8(11)5-7-9/h4-7H,3H2,1-2H3,(H,12,13)
InChIKeyIPVWDSPEHFPCLI-UHFFFAOYSA-N
MW228.75 g/mol
LogP3.49
Rot. Bonds2

About ethyl N-(4-chlorophenyl)-N'-methylcarbamimidothioate

ethyl N-(4-chlorophenyl)-N'-methylcarbamimidothioate (PubChem CID 13200591) has the molecular formula C10H13ClN2S and a molecular weight of 228.75 g/mol. Its IUPAC name is ethyl N-(4-chlorophenyl)-N'-methylcarbamimidothioate.

Molecular Properties

Compound Nameethyl N-(4-chlorophenyl)-N'-methylcarbamimidothioate
PubChem CID13200591
Molecular FormulaC10H13ClN2S
Molecular Weight228.75 g/mol
Exact Mass228.05
IUPAC Nameethyl N-(4-chlorophenyl)-N'-methylcarbamimidothioate
SMILESCCS/C(=N\C)Nc1ccc(Cl)cc1
InChIInChI=1S/C10H13ClN2S/c1-3-14-10(12-2)13-9-6-4-8(11)5-7-9/h4-7H,3H2,1-2H3,(H,12,13)
InChIKeyIPVWDSPEHFPCLI-UHFFFAOYSA-N
XLogP3.49
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.75
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Proguanil
CID 6178111
1-Isopropyl-5-(4-chlorophenyl)biguanide
CID 4923
N-(2-chlorophenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 2378238
2-Thiazoline, 2-anilino-
CID 70521
N-(4-Fluorophenyl)-5-methyl-4,5-dihydro-1,3-thiazol-2-amine
CID 610851
N-Phenyl-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 605734
N-(3-Chloro-4-fluorophenyl)-5-methyl-4,5-dihydro-1,3-thiazol-2-amine
CID 383599
5-Methyl-N-phenyl-4,5-dihydro-1,3-thiazol-2-amine
CID 383595
N-(4-chlorophenyl)-N-(5,6-dihydro-4H-1,3-thiazin-2-yl)acetamide
CID 1431156
N-(3,5-dichlorophenyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 2729997
N-phenyl-N-(1,3-thiazepan-2-ylidene)amine
CID 904164
methyl N'-(4-chlorophenyl)imidothiocarbamate hydroiodide
CID 2818221

Frequently Asked Questions

What is the IUPAC name of ethyl N-(4-chlorophenyl)-N'-methylcarbamimidothioate?
The IUPAC name of ethyl N-(4-chlorophenyl)-N'-methylcarbamimidothioate (CID 13200591) is ethyl N-(4-chlorophenyl)-N'-methylcarbamimidothioate.
What is the SMILES notation for ethyl N-(4-chlorophenyl)-N'-methylcarbamimidothioate?
The canonical SMILES for ethyl N-(4-chlorophenyl)-N'-methylcarbamimidothioate is CCS/C(=N\C)Nc1ccc(Cl)cc1.
What is the InChIKey of ethyl N-(4-chlorophenyl)-N'-methylcarbamimidothioate?
The InChIKey is IPVWDSPEHFPCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2S/c1-3-14-10(12-2)13-9-6-4-8(11)5-7-9/h4-7H,3H2,1-2H3,(H,12,13).
What are the key properties of ethyl N-(4-chlorophenyl)-N'-methylcarbamimidothioate?
ethyl N-(4-chlorophenyl)-N'-methylcarbamimidothioate has a molecular weight of 228.75 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(4-chlorophenyl)-N'-methylcarbamimidothioate is sourced from PubChem (CID 13200591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).