[2-oxo-2-(2,4,6-trichloroanilino)ethyl] N'-aminocarbamimidothioate

C9H9Cl3N4OS — CID 77061134

IUPAC[2-oxo-2-(2,4,6-trichloroanilino)ethyl] N'-aminocarbamimidothioate
SMILESNN=C(N)SCC(=O)Nc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C9H9Cl3N4OS/c10-4-1-5(11)8(6(12)2-4)15-7(17)3-18-9(13)16-14/h1-2H,3,14H2,(H2,13,16)(H,15,17)
InChIKeyKCGHMHYIWXHNRU-UHFFFAOYSA-N
MW327.62 g/mol
LogP2.51
Rot. Bonds3

About [2-oxo-2-(2,4,6-trichloroanilino)ethyl] N'-aminocarbamimidothioate

[2-oxo-2-(2,4,6-trichloroanilino)ethyl] N'-aminocarbamimidothioate (PubChem CID 77061134) has the molecular formula C9H9Cl3N4OS and a molecular weight of 327.62 g/mol. Its IUPAC name is [2-oxo-2-(2,4,6-trichloroanilino)ethyl] N'-aminocarbamimidothioate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,6-trichloroanilino)ethyl] N'-aminocarbamimidothioate
PubChem CID77061134
Molecular FormulaC9H9Cl3N4OS
Molecular Weight327.62 g/mol
Exact Mass325.96
IUPAC Name[2-oxo-2-(2,4,6-trichloroanilino)ethyl] N'-aminocarbamimidothioate
SMILESNN=C(N)SCC(=O)Nc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C9H9Cl3N4OS/c10-4-1-5(11)8(6(12)2-4)15-7(17)3-18-9(13)16-14/h1-2H,3,14H2,(H2,13,16)(H,15,17)
InChIKeyKCGHMHYIWXHNRU-UHFFFAOYSA-N
XLogP2.51
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.62
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(4-chloro-2-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate
CID 77061091
[2-(2-chloro-4-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate
CID 77060956
[2-(3-chloro-4-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate
CID 77059968
2-(3-hydroxypropylsulfanyl)-N-(2,4,6-trichlorophenyl)acetamide
CID 66114967
2-(2-hydroxyphenyl)sulfanyl-N-(2,4,6-trichlorophenyl)acetamide
CID 62000709
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate
CID 77059988
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] N'-aminocarbamimidothioate
CID 77060779
N-(4-amino-2,6-dichlorophenyl)-2-methylsulfanylacetamide
CID 61023180
2-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanylbutanoic acid
CID 105352761
[2-(2,6-dichloro-4-nitroanilino)-2-oxoethyl] carbamimidothioate
CID 3792540
methyl 2-[2-(2-amino-4,6-dichloroanilino)-2-oxoethyl]sulfanylacetate
CID 43617977
[2-oxo-2-(2-propan-2-ylanilino)ethyl] N'-aminocarbamimidothioate
CID 77061136

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,6-trichloroanilino)ethyl] N'-aminocarbamimidothioate?
The IUPAC name of [2-oxo-2-(2,4,6-trichloroanilino)ethyl] N'-aminocarbamimidothioate (CID 77061134) is [2-oxo-2-(2,4,6-trichloroanilino)ethyl] N'-aminocarbamimidothioate.
What is the SMILES notation for [2-oxo-2-(2,4,6-trichloroanilino)ethyl] N'-aminocarbamimidothioate?
The canonical SMILES for [2-oxo-2-(2,4,6-trichloroanilino)ethyl] N'-aminocarbamimidothioate is NN=C(N)SCC(=O)Nc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of [2-oxo-2-(2,4,6-trichloroanilino)ethyl] N'-aminocarbamimidothioate?
The InChIKey is KCGHMHYIWXHNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl3N4OS/c10-4-1-5(11)8(6(12)2-4)15-7(17)3-18-9(13)16-14/h1-2H,3,14H2,(H2,13,16)(H,15,17).
What are the key properties of [2-oxo-2-(2,4,6-trichloroanilino)ethyl] N'-aminocarbamimidothioate?
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] N'-aminocarbamimidothioate has a molecular weight of 327.62 g/mol, XLogP of 2.51, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,6-trichloroanilino)ethyl] N'-aminocarbamimidothioate is sourced from PubChem (CID 77061134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).