[2-(2-chloroanilino)-2-oxoethyl] N,N'-diamino-N-(2-methylphenyl)carbamimidothioate

C16H18ClN5OS — CID 143146265

IUPAC[2-(2-chloroanilino)-2-oxoethyl] N,N'-diamino-N-(2-methylphenyl)carbamimidothioate
SMILESCc1ccccc1N(N)/C(=N\N)SCC(=O)Nc1ccccc1Cl
InChIInChI=1S/C16H18ClN5OS/c1-11-6-2-5-9-14(11)22(19)16(21-18)24-10-15(23)20-13-8-4-3-7-12(13)17/h2-9H,10,18-19H2,1H3,(H,20,23)/b21-16+
InChIKeyAJVVWXKVQWUYIC-LTGZKZEYSA-N
MW363.87 g/mol
LogP2.93
Rot. Bonds4

About [2-(2-chloroanilino)-2-oxoethyl] N,N'-diamino-N-(2-methylphenyl)carbamimidothioate

[2-(2-chloroanilino)-2-oxoethyl] N,N'-diamino-N-(2-methylphenyl)carbamimidothioate (PubChem CID 143146265) has the molecular formula C16H18ClN5OS and a molecular weight of 363.87 g/mol. Its IUPAC name is [2-(2-chloroanilino)-2-oxoethyl] N,N'-diamino-N-(2-methylphenyl)carbamimidothioate.

Molecular Properties

Compound Name[2-(2-chloroanilino)-2-oxoethyl] N,N'-diamino-N-(2-methylphenyl)carbamimidothioate
PubChem CID143146265
Molecular FormulaC16H18ClN5OS
Molecular Weight363.87 g/mol
Exact Mass363.09
IUPAC Name[2-(2-chloroanilino)-2-oxoethyl] N,N'-diamino-N-(2-methylphenyl)carbamimidothioate
SMILESCc1ccccc1N(N)/C(=N\N)SCC(=O)Nc1ccccc1Cl
InChIInChI=1S/C16H18ClN5OS/c1-11-6-2-5-9-14(11)22(19)16(21-18)24-10-15(23)20-13-8-4-3-7-12(13)17/h2-9H,10,18-19H2,1H3,(H,20,23)/b21-16+
InChIKeyAJVVWXKVQWUYIC-LTGZKZEYSA-N
XLogP2.93
TPSA96.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(2-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate
CID 77061102
2-[[2-(2-chloroanilino)-2-oxoethyl]disulfanyl]-N-(2-chlorophenyl)acetamide
CID 71330084
(2-methylphenyl)methyl N,N'-diamino-N-(2-methylphenyl)carbamimidothioate
CID 143961531
N-(2-chlorophenyl)-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 875874
N-(4-amino-2-chlorophenyl)-2-(N,2-dimethylanilino)acetamide
CID 62003331
[2-(2-chloro-4-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate
CID 77060956
[2-oxo-2-(2-propan-2-ylanilino)ethyl] N'-aminocarbamimidothioate
CID 77061136
N-(2-chlorophenyl)-2-(3,4-dimethylphenyl)sulfanylacetamide
CID 2708525
[2-(2-chloroanilino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate
CID 83083481
N-(2-chlorophenyl)-2-(2,3,5,6-tetrachlorophenyl)sulfanylacetamide
CID 2822568
2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-(2-methylphenyl)acetamide
CID 29161450
N-(2-chlorophenyl)-2-(2,5-dimethylphenyl)sulfanylacetamide
CID 2616242

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloroanilino)-2-oxoethyl] N,N'-diamino-N-(2-methylphenyl)carbamimidothioate?
The IUPAC name of [2-(2-chloroanilino)-2-oxoethyl] N,N'-diamino-N-(2-methylphenyl)carbamimidothioate (CID 143146265) is [2-(2-chloroanilino)-2-oxoethyl] N,N'-diamino-N-(2-methylphenyl)carbamimidothioate.
What is the SMILES notation for [2-(2-chloroanilino)-2-oxoethyl] N,N'-diamino-N-(2-methylphenyl)carbamimidothioate?
The canonical SMILES for [2-(2-chloroanilino)-2-oxoethyl] N,N'-diamino-N-(2-methylphenyl)carbamimidothioate is Cc1ccccc1N(N)/C(=N\N)SCC(=O)Nc1ccccc1Cl.
What is the InChIKey of [2-(2-chloroanilino)-2-oxoethyl] N,N'-diamino-N-(2-methylphenyl)carbamimidothioate?
The InChIKey is AJVVWXKVQWUYIC-LTGZKZEYSA-N. The full InChI is InChI=1S/C16H18ClN5OS/c1-11-6-2-5-9-14(11)22(19)16(21-18)24-10-15(23)20-13-8-4-3-7-12(13)17/h2-9H,10,18-19H2,1H3,(H,20,23)/b21-16+.
What are the key properties of [2-(2-chloroanilino)-2-oxoethyl] N,N'-diamino-N-(2-methylphenyl)carbamimidothioate?
[2-(2-chloroanilino)-2-oxoethyl] N,N'-diamino-N-(2-methylphenyl)carbamimidothioate has a molecular weight of 363.87 g/mol, XLogP of 2.93, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloroanilino)-2-oxoethyl] N,N'-diamino-N-(2-methylphenyl)carbamimidothioate is sourced from PubChem (CID 143146265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).