[amino-[2-(4-chloroanilino)-2-oxoethyl]sulfanylmethylidene]azanium

C9H11ClN3OS+ — CID 2113962

IUPAC[amino-[2-(4-chloroanilino)-2-oxoethyl]sulfanylmethylidene]azanium
SMILESNC(=[NH2+])SCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C9H10ClN3OS/c10-6-1-3-7(4-2-6)13-8(14)5-15-9(11)12/h1-4H,5H2,(H3,11,12)(H,13,14)/p+1
InChIKeyPIFOLZDLVFXFHY-UHFFFAOYSA-O
MW244.73 g/mol
LogP0.09
Rot. Bonds3

About [amino-[2-(4-chloroanilino)-2-oxoethyl]sulfanylmethylidene]azanium

[amino-[2-(4-chloroanilino)-2-oxoethyl]sulfanylmethylidene]azanium (PubChem CID 2113962) has the molecular formula C9H11ClN3OS+ and a molecular weight of 244.73 g/mol. Its IUPAC name is [amino-[2-(4-chloroanilino)-2-oxoethyl]sulfanylmethylidene]azanium.

Molecular Properties

Compound Name[amino-[2-(4-chloroanilino)-2-oxoethyl]sulfanylmethylidene]azanium
PubChem CID2113962
Molecular FormulaC9H11ClN3OS+
Molecular Weight244.73 g/mol
Exact Mass244.03
IUPAC Name[amino-[2-(4-chloroanilino)-2-oxoethyl]sulfanylmethylidene]azanium
SMILESNC(=[NH2+])SCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C9H10ClN3OS/c10-6-1-3-7(4-2-6)13-8(14)5-15-9(11)12/h1-4H,5H2,(H3,11,12)(H,13,14)/p+1
InChIKeyPIFOLZDLVFXFHY-UHFFFAOYSA-O
XLogP0.09
TPSA80.71 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.73
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [amino-[2-(4-chloroanilino)-2-oxoethyl]sulfanylmethylidene]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(carbamoylamino)-2-oxoethyl]sulfanyl-N-(4-chlorophenyl)acetamide
CID 2075802
2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
CID 6969899
N-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]acetamide
CID 2272588
(3Z)-3-amino-N-(4-chlorophenyl)-3-hydroxyiminopropanamide
CID 5371621
N,N'-bis(4-chlorophenyl)-3-oxopentanediamide
CID 12654887
2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)acetamide
CID 47158205
2-[4-[2-(4-chloroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 5062155
2-(4-chlorophenyl)sulfanyl-N-(4-fluorophenyl)acetamide
CID 738704
2-[1-[2-(4-chloroanilino)-2-oxoethyl]indol-3-yl]-2-oxoacetamide
CID 5302279
2-(3-aminopyrazin-2-yl)sulfanyl-N-(4-chlorophenyl)acetamide
CID 106679046
N-(4-chlorophenyl)-2-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanylacetamide
CID 26577783
N-(4-aminophenyl)-3-(4-chlorophenyl)sulfanylpropanamide
CID 28555537

Frequently Asked Questions

What is the IUPAC name of [amino-[2-(4-chloroanilino)-2-oxoethyl]sulfanylmethylidene]azanium?
The IUPAC name of [amino-[2-(4-chloroanilino)-2-oxoethyl]sulfanylmethylidene]azanium (CID 2113962) is [amino-[2-(4-chloroanilino)-2-oxoethyl]sulfanylmethylidene]azanium.
What is the SMILES notation for [amino-[2-(4-chloroanilino)-2-oxoethyl]sulfanylmethylidene]azanium?
The canonical SMILES for [amino-[2-(4-chloroanilino)-2-oxoethyl]sulfanylmethylidene]azanium is NC(=[NH2+])SCC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of [amino-[2-(4-chloroanilino)-2-oxoethyl]sulfanylmethylidene]azanium?
The InChIKey is PIFOLZDLVFXFHY-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H10ClN3OS/c10-6-1-3-7(4-2-6)13-8(14)5-15-9(11)12/h1-4H,5H2,(H3,11,12)(H,13,14)/p+1.
What are the key properties of [amino-[2-(4-chloroanilino)-2-oxoethyl]sulfanylmethylidene]azanium?
[amino-[2-(4-chloroanilino)-2-oxoethyl]sulfanylmethylidene]azanium has a molecular weight of 244.73 g/mol, XLogP of 0.09, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[2-(4-chloroanilino)-2-oxoethyl]sulfanylmethylidene]azanium is sourced from PubChem (CID 2113962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).