carbamimidoyl (1E)-4-methyl-N-(1,2,2-trichloroethenyl)benzenecarboximidothioate

C11H10Cl3N3S — CID 11836528

IUPACcarbamimidoyl (1E)-4-methyl-N-(1,2,2-trichloroethenyl)benzenecarboximidothioate
SMILES[H]/N=C(\N)S/C(=N/C(Cl)=C(Cl)Cl)c1ccc(C)cc1
InChIInChI=1S/C11H10Cl3N3S/c1-6-2-4-7(5-3-6)10(18-11(15)16)17-9(14)8(12)13/h2-5H,1H3,(H3,15,16)/b17-10+
InChIKeyINDUVVDODFYOPI-LICLKQGHSA-N
MW322.65 g/mol
LogP4.21
Rot. Bonds2

About carbamimidoyl (1E)-4-methyl-N-(1,2,2-trichloroethenyl)benzenecarboximidothioate

carbamimidoyl (1E)-4-methyl-N-(1,2,2-trichloroethenyl)benzenecarboximidothioate (PubChem CID 11836528) has the molecular formula C11H10Cl3N3S and a molecular weight of 322.65 g/mol. Its IUPAC name is carbamimidoyl (1E)-4-methyl-N-(1,2,2-trichloroethenyl)benzenecarboximidothioate.

Molecular Properties

Compound Namecarbamimidoyl (1E)-4-methyl-N-(1,2,2-trichloroethenyl)benzenecarboximidothioate
PubChem CID11836528
Molecular FormulaC11H10Cl3N3S
Molecular Weight322.65 g/mol
Exact Mass320.97
IUPAC Namecarbamimidoyl (1E)-4-methyl-N-(1,2,2-trichloroethenyl)benzenecarboximidothioate
SMILES[H]/N=C(\N)S/C(=N/C(Cl)=C(Cl)Cl)c1ccc(C)cc1
InChIInChI=1S/C11H10Cl3N3S/c1-6-2-4-7(5-3-6)10(18-11(15)16)17-9(14)8(12)13/h2-5H,1H3,(H3,15,16)/b17-10+
InChIKeyINDUVVDODFYOPI-LICLKQGHSA-N
XLogP4.21
TPSA62.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.65
LogP ≤ 54.21
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'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbamimidoyl (1E)-4-methyl-N-(1,2,2-trichloroethenyl)benzenecarboximidothioate?
The IUPAC name of carbamimidoyl (1E)-4-methyl-N-(1,2,2-trichloroethenyl)benzenecarboximidothioate (CID 11836528) is carbamimidoyl (1E)-4-methyl-N-(1,2,2-trichloroethenyl)benzenecarboximidothioate.
What is the SMILES notation for carbamimidoyl (1E)-4-methyl-N-(1,2,2-trichloroethenyl)benzenecarboximidothioate?
The canonical SMILES for carbamimidoyl (1E)-4-methyl-N-(1,2,2-trichloroethenyl)benzenecarboximidothioate is [H]/N=C(\N)S/C(=N/C(Cl)=C(Cl)Cl)c1ccc(C)cc1.
What is the InChIKey of carbamimidoyl (1E)-4-methyl-N-(1,2,2-trichloroethenyl)benzenecarboximidothioate?
The InChIKey is INDUVVDODFYOPI-LICLKQGHSA-N. The full InChI is InChI=1S/C11H10Cl3N3S/c1-6-2-4-7(5-3-6)10(18-11(15)16)17-9(14)8(12)13/h2-5H,1H3,(H3,15,16)/b17-10+.
What are the key properties of carbamimidoyl (1E)-4-methyl-N-(1,2,2-trichloroethenyl)benzenecarboximidothioate?
carbamimidoyl (1E)-4-methyl-N-(1,2,2-trichloroethenyl)benzenecarboximidothioate has a molecular weight of 322.65 g/mol, XLogP of 4.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbamimidoyl (1E)-4-methyl-N-(1,2,2-trichloroethenyl)benzenecarboximidothioate is sourced from PubChem (CID 11836528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).