methyl N'-[(5-chloro-2-methylphenyl)carbamothioyl]carbamimidothioate

C10H12ClN3S2 — CID 2730434

IUPACmethyl N'-[(5-chloro-2-methylphenyl)carbamothioyl]carbamimidothioate
SMILESCSC(N)=NC(=S)Nc1cc(Cl)ccc1C
InChIInChI=1S/C10H12ClN3S2/c1-6-3-4-7(11)5-8(6)13-10(15)14-9(12)16-2/h3-5H,1-2H3,(H3,12,13,14,15)
InChIKeyQADHMDMCQUMGEO-UHFFFAOYSA-N
MW273.81 g/mol
LogP3.02
Rot. Bonds1

About methyl N'-[(5-chloro-2-methylphenyl)carbamothioyl]carbamimidothioate

methyl N'-[(5-chloro-2-methylphenyl)carbamothioyl]carbamimidothioate (PubChem CID 2730434) has the molecular formula C10H12ClN3S2 and a molecular weight of 273.81 g/mol. Its IUPAC name is methyl N'-[(5-chloro-2-methylphenyl)carbamothioyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[(5-chloro-2-methylphenyl)carbamothioyl]carbamimidothioate
PubChem CID2730434
Molecular FormulaC10H12ClN3S2
Molecular Weight273.81 g/mol
Exact Mass273.02
IUPAC Namemethyl N'-[(5-chloro-2-methylphenyl)carbamothioyl]carbamimidothioate
SMILESCSC(N)=NC(=S)Nc1cc(Cl)ccc1C
InChIInChI=1S/C10H12ClN3S2/c1-6-3-4-7(11)5-8(6)13-10(15)14-9(12)16-2/h3-5H,1-2H3,(H3,12,13,14,15)
InChIKeyQADHMDMCQUMGEO-UHFFFAOYSA-N
XLogP3.02
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.81
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N'-[(5-chloro-2-methylphenyl)carbamothioyl]carbamimidothioate?
The IUPAC name of methyl N'-[(5-chloro-2-methylphenyl)carbamothioyl]carbamimidothioate (CID 2730434) is methyl N'-[(5-chloro-2-methylphenyl)carbamothioyl]carbamimidothioate.
What is the SMILES notation for methyl N'-[(5-chloro-2-methylphenyl)carbamothioyl]carbamimidothioate?
The canonical SMILES for methyl N'-[(5-chloro-2-methylphenyl)carbamothioyl]carbamimidothioate is CSC(N)=NC(=S)Nc1cc(Cl)ccc1C.
What is the InChIKey of methyl N'-[(5-chloro-2-methylphenyl)carbamothioyl]carbamimidothioate?
The InChIKey is QADHMDMCQUMGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3S2/c1-6-3-4-7(11)5-8(6)13-10(15)14-9(12)16-2/h3-5H,1-2H3,(H3,12,13,14,15).
What are the key properties of methyl N'-[(5-chloro-2-methylphenyl)carbamothioyl]carbamimidothioate?
methyl N'-[(5-chloro-2-methylphenyl)carbamothioyl]carbamimidothioate has a molecular weight of 273.81 g/mol, XLogP of 3.02, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[(5-chloro-2-methylphenyl)carbamothioyl]carbamimidothioate is sourced from PubChem (CID 2730434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).