[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] carbamimidothioate

C11H14ClN3OS — CID 60722168

IUPAC[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] carbamimidothioate
SMILES[H]/N=C(\N)SCC(=O)Nc1c(C)cc(C)cc1Cl
InChIInChI=1S/C11H14ClN3OS/c1-6-3-7(2)10(8(12)4-6)15-9(16)5-17-11(13)14/h3-4H,5H2,1-2H3,(H3,13,14)(H,15,16)
InChIKeyKSTZTJIZZAFEDF-UHFFFAOYSA-N
MW271.77 g/mol
LogP2.52
Rot. Bonds3

About [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] carbamimidothioate

[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] carbamimidothioate (PubChem CID 60722168) has the molecular formula C11H14ClN3OS and a molecular weight of 271.77 g/mol. Its IUPAC name is [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] carbamimidothioate.

Molecular Properties

Compound Name[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] carbamimidothioate
PubChem CID60722168
Molecular FormulaC11H14ClN3OS
Molecular Weight271.77 g/mol
Exact Mass271.05
IUPAC Name[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] carbamimidothioate
SMILES[H]/N=C(\N)SCC(=O)Nc1c(C)cc(C)cc1Cl
InChIInChI=1S/C11H14ClN3OS/c1-6-3-7(2)10(8(12)4-6)15-9(16)5-17-11(13)14/h3-4H,5H2,1-2H3,(H3,13,14)(H,15,16)
InChIKeyKSTZTJIZZAFEDF-UHFFFAOYSA-N
XLogP2.52
TPSA78.97 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.77
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[2-(2,6-dichloro-4-nitroanilino)-2-oxoethyl] carbamimidothioate
CID 3792540
2-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylacetic acid
CID 43237551
[2-oxo-2-(2,4,6-tribromoanilino)ethyl] carbamimidothioate;hydrochloride
CID 44783898
2-chloro-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 2110931
(2S)-2-amino-3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 107773488
2-bromo-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 81223490
N-(2-chloro-4,6-dimethylphenyl)-2-(methylamino)acetamide
CID 83537406
3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43237231
3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 66137179
[2-(4-iodo-2-methylanilino)-2-oxoethyl] carbamimidothioate
CID 60641795
N-(2-chloro-4,6-dimethylphenyl)-2-(4-fluorophenyl)sulfanylacetamide
CID 2704735
N-(2-chloro-4,6-dimethylphenyl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7562608

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] carbamimidothioate?
The IUPAC name of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] carbamimidothioate (CID 60722168) is [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] carbamimidothioate.
What is the SMILES notation for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] carbamimidothioate?
The canonical SMILES for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] carbamimidothioate is [H]/N=C(\N)SCC(=O)Nc1c(C)cc(C)cc1Cl.
What is the InChIKey of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] carbamimidothioate?
The InChIKey is KSTZTJIZZAFEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3OS/c1-6-3-7(2)10(8(12)4-6)15-9(16)5-17-11(13)14/h3-4H,5H2,1-2H3,(H3,13,14)(H,15,16).
What are the key properties of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] carbamimidothioate?
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] carbamimidothioate has a molecular weight of 271.77 g/mol, XLogP of 2.52, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] carbamimidothioate is sourced from PubChem (CID 60722168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).