methyl N'-(2-aminoethyl)-N-(2,6-dichlorophenyl)carbamimidothioate

C10H13Cl2N3S — CID 12635613

IUPACmethyl N'-(2-aminoethyl)-N-(2,6-dichlorophenyl)carbamimidothioate
SMILESCS/C(=N\CCN)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C10H13Cl2N3S/c1-16-10(14-6-5-13)15-9-7(11)3-2-4-8(9)12/h2-4H,5-6,13H2,1H3,(H,14,15)
InChIKeySADGKBJCUMRAFE-UHFFFAOYSA-N
MW278.21 g/mol
LogP3.08
Rot. Bonds3

About methyl N'-(2-aminoethyl)-N-(2,6-dichlorophenyl)carbamimidothioate

methyl N'-(2-aminoethyl)-N-(2,6-dichlorophenyl)carbamimidothioate (PubChem CID 12635613) has the molecular formula C10H13Cl2N3S and a molecular weight of 278.21 g/mol. Its IUPAC name is methyl N'-(2-aminoethyl)-N-(2,6-dichlorophenyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(2-aminoethyl)-N-(2,6-dichlorophenyl)carbamimidothioate
PubChem CID12635613
Molecular FormulaC10H13Cl2N3S
Molecular Weight278.21 g/mol
Exact Mass277.02
IUPAC Namemethyl N'-(2-aminoethyl)-N-(2,6-dichlorophenyl)carbamimidothioate
SMILESCS/C(=N\CCN)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C10H13Cl2N3S/c1-16-10(14-6-5-13)15-9-7(11)3-2-4-8(9)12/h2-4H,5-6,13H2,1H3,(H,14,15)
InChIKeySADGKBJCUMRAFE-UHFFFAOYSA-N
XLogP3.08
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.21
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl N'-(2-aminoethyl)-N-(2,6-dichlorophenyl)carbamimidothioate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N'-(2-aminoethyl)-N-(2,6-dichlorophenyl)carbamimidothioate?
The IUPAC name of methyl N'-(2-aminoethyl)-N-(2,6-dichlorophenyl)carbamimidothioate (CID 12635613) is methyl N'-(2-aminoethyl)-N-(2,6-dichlorophenyl)carbamimidothioate.
What is the SMILES notation for methyl N'-(2-aminoethyl)-N-(2,6-dichlorophenyl)carbamimidothioate?
The canonical SMILES for methyl N'-(2-aminoethyl)-N-(2,6-dichlorophenyl)carbamimidothioate is CS/C(=N\CCN)Nc1c(Cl)cccc1Cl.
What is the InChIKey of methyl N'-(2-aminoethyl)-N-(2,6-dichlorophenyl)carbamimidothioate?
The InChIKey is SADGKBJCUMRAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Cl2N3S/c1-16-10(14-6-5-13)15-9-7(11)3-2-4-8(9)12/h2-4H,5-6,13H2,1H3,(H,14,15).
What are the key properties of methyl N'-(2-aminoethyl)-N-(2,6-dichlorophenyl)carbamimidothioate?
methyl N'-(2-aminoethyl)-N-(2,6-dichlorophenyl)carbamimidothioate has a molecular weight of 278.21 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(2-aminoethyl)-N-(2,6-dichlorophenyl)carbamimidothioate is sourced from PubChem (CID 12635613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).