N-[4-[(E)-(carbamothioylhydrazinylidene)methyl]phenyl]-2,2,2-trichloroacetamide

C10H9Cl3N4OS — CID 134117561

IUPACN-[4-[(E)-(carbamothioylhydrazinylidene)methyl]phenyl]-2,2,2-trichloroacetamide
SMILESNC(=S)N/N=C/c1ccc(NC(=O)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C10H9Cl3N4OS/c11-10(12,13)8(18)16-7-3-1-6(2-4-7)5-15-17-9(14)19/h1-5H,(H,16,18)(H3,14,17,19)/b15-5+
InChIKeyFEZMGJWEPIITKB-PJQLUOCWSA-N
MW339.64 g/mol
LogP2.16
Rot. Bonds3

About N-[4-[(E)-(carbamothioylhydrazinylidene)methyl]phenyl]-2,2,2-trichloroacetamide

N-[4-[(E)-(carbamothioylhydrazinylidene)methyl]phenyl]-2,2,2-trichloroacetamide (PubChem CID 134117561) has the molecular formula C10H9Cl3N4OS and a molecular weight of 339.64 g/mol. Its IUPAC name is N-[4-[(E)-(carbamothioylhydrazinylidene)methyl]phenyl]-2,2,2-trichloroacetamide.

Molecular Properties

Compound NameN-[4-[(E)-(carbamothioylhydrazinylidene)methyl]phenyl]-2,2,2-trichloroacetamide
PubChem CID134117561
Molecular FormulaC10H9Cl3N4OS
Molecular Weight339.64 g/mol
Exact Mass337.96
IUPAC NameN-[4-[(E)-(carbamothioylhydrazinylidene)methyl]phenyl]-2,2,2-trichloroacetamide
SMILESNC(=S)N/N=C/c1ccc(NC(=O)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C10H9Cl3N4OS/c11-10(12,13)8(18)16-7-3-1-6(2-4-7)5-15-17-9(14)19/h1-5H,(H,16,18)(H3,14,17,19)/b15-5+
InChIKeyFEZMGJWEPIITKB-PJQLUOCWSA-N
XLogP2.16
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.64
LogP ≤ 52.16
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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Related Compounds

[(E)-(4-formylphenyl)methylideneamino]thiourea
CID 139086855
benzene;[(E)-(4-chlorophenyl)methylideneamino]thiourea;chlororuthenium(1+)
CID 86574279
[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]thiourea
CID 6109681
[(E)-pyridin-4-ylmethylideneamino]thiourea
CID 6433252
(pyridin-1-ium-4-ylmethylideneamino)thiourea
CID 135545111
[(4-ethylphenyl)methylideneamino]thiourea
CID 724608
[(E)-(4-propan-2-ylphenyl)methylideneamino]thiourea
CID 6474556
[(E)-(4-phenylphenyl)methylideneamino]thiourea;hydrate
CID 139078865
[(4-tert-butylsulfanylphenyl)methylideneamino]thiourea
CID 168536270
[4-[(carbamothioylhydrazinylidene)methyl]phenyl] propanoate
CID 168535389
3-[(carbamothioylhydrazinylidene)methyl]benzoic acid
CID 71395516
[(3,4-dihydroxyphenyl)methylideneamino]thiourea
CID 681134

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-(carbamothioylhydrazinylidene)methyl]phenyl]-2,2,2-trichloroacetamide?
The IUPAC name of N-[4-[(E)-(carbamothioylhydrazinylidene)methyl]phenyl]-2,2,2-trichloroacetamide (CID 134117561) is N-[4-[(E)-(carbamothioylhydrazinylidene)methyl]phenyl]-2,2,2-trichloroacetamide.
What is the SMILES notation for N-[4-[(E)-(carbamothioylhydrazinylidene)methyl]phenyl]-2,2,2-trichloroacetamide?
The canonical SMILES for N-[4-[(E)-(carbamothioylhydrazinylidene)methyl]phenyl]-2,2,2-trichloroacetamide is NC(=S)N/N=C/c1ccc(NC(=O)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of N-[4-[(E)-(carbamothioylhydrazinylidene)methyl]phenyl]-2,2,2-trichloroacetamide?
The InChIKey is FEZMGJWEPIITKB-PJQLUOCWSA-N. The full InChI is InChI=1S/C10H9Cl3N4OS/c11-10(12,13)8(18)16-7-3-1-6(2-4-7)5-15-17-9(14)19/h1-5H,(H,16,18)(H3,14,17,19)/b15-5+.
What are the key properties of N-[4-[(E)-(carbamothioylhydrazinylidene)methyl]phenyl]-2,2,2-trichloroacetamide?
N-[4-[(E)-(carbamothioylhydrazinylidene)methyl]phenyl]-2,2,2-trichloroacetamide has a molecular weight of 339.64 g/mol, XLogP of 2.16, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-(carbamothioylhydrazinylidene)methyl]phenyl]-2,2,2-trichloroacetamide is sourced from PubChem (CID 134117561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).