methyl N'-[(3-chlorophenyl)carbamothioyl]carbamimidothioate

C9H10ClN3S2 — CID 2730433

IUPACmethyl N'-[(3-chlorophenyl)carbamothioyl]carbamimidothioate
SMILESCSC(N)=NC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C9H10ClN3S2/c1-15-8(11)13-9(14)12-7-4-2-3-6(10)5-7/h2-5H,1H3,(H3,11,12,13,14)
InChIKeyWOTIXQFPFXSKLN-UHFFFAOYSA-N
MW259.79 g/mol
LogP2.71
Rot. Bonds1

About methyl N'-[(3-chlorophenyl)carbamothioyl]carbamimidothioate

methyl N'-[(3-chlorophenyl)carbamothioyl]carbamimidothioate (PubChem CID 2730433) has the molecular formula C9H10ClN3S2 and a molecular weight of 259.79 g/mol. Its IUPAC name is methyl N'-[(3-chlorophenyl)carbamothioyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[(3-chlorophenyl)carbamothioyl]carbamimidothioate
PubChem CID2730433
Molecular FormulaC9H10ClN3S2
Molecular Weight259.79 g/mol
Exact Mass259.00
IUPAC Namemethyl N'-[(3-chlorophenyl)carbamothioyl]carbamimidothioate
SMILESCSC(N)=NC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C9H10ClN3S2/c1-15-8(11)13-9(14)12-7-4-2-3-6(10)5-7/h2-5H,1H3,(H3,11,12,13,14)
InChIKeyWOTIXQFPFXSKLN-UHFFFAOYSA-N
XLogP2.71
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.79
LogP ≤ 52.71
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'-[(3-chlorophenyl)carbamothioyl]carbamimidothioate?
The IUPAC name of methyl N'-[(3-chlorophenyl)carbamothioyl]carbamimidothioate (CID 2730433) is methyl N'-[(3-chlorophenyl)carbamothioyl]carbamimidothioate.
What is the SMILES notation for methyl N'-[(3-chlorophenyl)carbamothioyl]carbamimidothioate?
The canonical SMILES for methyl N'-[(3-chlorophenyl)carbamothioyl]carbamimidothioate is CSC(N)=NC(=S)Nc1cccc(Cl)c1.
What is the InChIKey of methyl N'-[(3-chlorophenyl)carbamothioyl]carbamimidothioate?
The InChIKey is WOTIXQFPFXSKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3S2/c1-15-8(11)13-9(14)12-7-4-2-3-6(10)5-7/h2-5H,1H3,(H3,11,12,13,14).
What are the key properties of methyl N'-[(3-chlorophenyl)carbamothioyl]carbamimidothioate?
methyl N'-[(3-chlorophenyl)carbamothioyl]carbamimidothioate has a molecular weight of 259.79 g/mol, XLogP of 2.71, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[(3-chlorophenyl)carbamothioyl]carbamimidothioate is sourced from PubChem (CID 2730433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).