[2-(2-chloroanilino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate

C10H12ClN5OS — CID 83083481

IUPAC[2-(2-chloroanilino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SCC(=O)Nc1ccccc1Cl
InChIInChI=1S/C10H12ClN5OS/c11-6-3-1-2-4-7(6)15-8(17)5-18-10(14)16-9(12)13/h1-4H,5H2,(H,15,17)(H5,12,13,14,16)
InChIKeyWFTNTJNXVWFNBA-UHFFFAOYSA-N
MW285.76 g/mol
LogP1.22
Rot. Bonds3

About [2-(2-chloroanilino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate

[2-(2-chloroanilino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate (PubChem CID 83083481) has the molecular formula C10H12ClN5OS and a molecular weight of 285.76 g/mol. Its IUPAC name is [2-(2-chloroanilino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Name[2-(2-chloroanilino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate
PubChem CID83083481
Molecular FormulaC10H12ClN5OS
Molecular Weight285.76 g/mol
Exact Mass285.05
IUPAC Name[2-(2-chloroanilino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SCC(=O)Nc1ccccc1Cl
InChIInChI=1S/C10H12ClN5OS/c11-6-3-1-2-4-7(6)15-8(17)5-18-10(14)16-9(12)13/h1-4H,5H2,(H,15,17)(H5,12,13,14,16)
InChIKeyWFTNTJNXVWFNBA-UHFFFAOYSA-N
XLogP1.22
TPSA117.35 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.76
LogP ≤ 51.22
H-Bond Donors ≤ 54
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-(2-chloroanilino)-2-oxoethyl]disulfanyl]-N-(2-chlorophenyl)acetamide
CID 71330084
[2-(3-chloro-2-methylanilino)-2-oxoethyl] carbamimidothioate
CID 60641826
2-(2-amino-2-sulfanylideneethyl)sulfanyl-N-(2-chlorophenyl)acetamide
CID 82182296
N-(2-chlorophenyl)-2-(2,3,5,6-tetrachlorophenyl)sulfanylacetamide
CID 2822568
[2-(2-bromoanilino)-2-oxoethyl] carbamimidothioate
CID 60641891
N-(2-chlorophenyl)-2-(2-chlorophenyl)sulfanylacetamide
CID 2498952
3-amino-N-(2-chlorophenyl)propanamide
CID 22692042
2-amino-N-(2-chlorophenyl)acetamide;hydrochloride
CID 51051964
[2-(2-chloroanilino)-2-oxoethyl] N,N'-diamino-N-(2-methylphenyl)carbamimidothioate
CID 143146265
N-(2-chlorophenyl)-2-sulfanylacetamide
CID 679489
N-(2-chlorophenyl)-2-(2-fluorophenyl)sulfanylacetamide
CID 2591754
2-[(4-bromophenyl)methylsulfanyl]-N-(2-chlorophenyl)acetamide
CID 1265415

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloroanilino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of [2-(2-chloroanilino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate (CID 83083481) is [2-(2-chloroanilino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for [2-(2-chloroanilino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for [2-(2-chloroanilino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate is [H]/N=C(\N=C(N)N)SCC(=O)Nc1ccccc1Cl.
What is the InChIKey of [2-(2-chloroanilino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate?
The InChIKey is WFTNTJNXVWFNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN5OS/c11-6-3-1-2-4-7(6)15-8(17)5-18-10(14)16-9(12)13/h1-4H,5H2,(H,15,17)(H5,12,13,14,16).
What are the key properties of [2-(2-chloroanilino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate?
[2-(2-chloroanilino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate has a molecular weight of 285.76 g/mol, XLogP of 1.22, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloroanilino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 83083481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).