N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]-2,2,2-trichloroacetamide

C11H11Cl3N4OS — CID 118731002

IUPACN-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]-2,2,2-trichloroacetamide
SMILESC/C(=N\NC(N)=S)c1ccc(NC(=O)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C11H11Cl3N4OS/c1-6(17-18-10(15)20)7-2-4-8(5-3-7)16-9(19)11(12,13)14/h2-5H,1H3,(H,16,19)(H3,15,18,20)/b17-6+
InChIKeyAOVLZRQEHKJDKL-UBKPWBPPSA-N
MW353.66 g/mol
LogP2.55
Rot. Bonds3

About N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]-2,2,2-trichloroacetamide

N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]-2,2,2-trichloroacetamide (PubChem CID 118731002) has the molecular formula C11H11Cl3N4OS and a molecular weight of 353.66 g/mol. Its IUPAC name is N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]-2,2,2-trichloroacetamide.

Molecular Properties

Compound NameN-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]-2,2,2-trichloroacetamide
PubChem CID118731002
Molecular FormulaC11H11Cl3N4OS
Molecular Weight353.66 g/mol
Exact Mass351.97
IUPAC NameN-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]-2,2,2-trichloroacetamide
SMILESC/C(=N\NC(N)=S)c1ccc(NC(=O)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C11H11Cl3N4OS/c1-6(17-18-10(15)20)7-2-4-8(5-3-7)16-9(19)11(12,13)14/h2-5H,1H3,(H,16,19)(H3,15,18,20)/b17-6+
InChIKeyAOVLZRQEHKJDKL-UBKPWBPPSA-N
XLogP2.55
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.66
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]-2,2,2-trichloroacetamide?
The IUPAC name of N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]-2,2,2-trichloroacetamide (CID 118731002) is N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]-2,2,2-trichloroacetamide.
What is the SMILES notation for N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]-2,2,2-trichloroacetamide?
The canonical SMILES for N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]-2,2,2-trichloroacetamide is C/C(=N\NC(N)=S)c1ccc(NC(=O)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]-2,2,2-trichloroacetamide?
The InChIKey is AOVLZRQEHKJDKL-UBKPWBPPSA-N. The full InChI is InChI=1S/C11H11Cl3N4OS/c1-6(17-18-10(15)20)7-2-4-8(5-3-7)16-9(19)11(12,13)14/h2-5H,1H3,(H,16,19)(H3,15,18,20)/b17-6+.
What are the key properties of N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]-2,2,2-trichloroacetamide?
N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]-2,2,2-trichloroacetamide has a molecular weight of 353.66 g/mol, XLogP of 2.55, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]-2,2,2-trichloroacetamide is sourced from PubChem (CID 118731002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).