[3-(2,5-dichloroanilino)-3-oxopropyl] N-(diaminomethylidene)carbamimidothioate

C11H13Cl2N5OS — CID 83082313

IUPAC[3-(2,5-dichloroanilino)-3-oxopropyl] N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SCCC(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C11H13Cl2N5OS/c12-6-1-2-7(13)8(5-6)17-9(19)3-4-20-11(16)18-10(14)15/h1-2,5H,3-4H2,(H,17,19)(H5,14,15,16,18)
InChIKeyDVKUDPFMADKBEM-UHFFFAOYSA-N
MW334.23 g/mol
LogP2.26
Rot. Bonds4

About [3-(2,5-dichloroanilino)-3-oxopropyl] N-(diaminomethylidene)carbamimidothioate

[3-(2,5-dichloroanilino)-3-oxopropyl] N-(diaminomethylidene)carbamimidothioate (PubChem CID 83082313) has the molecular formula C11H13Cl2N5OS and a molecular weight of 334.23 g/mol. Its IUPAC name is [3-(2,5-dichloroanilino)-3-oxopropyl] N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Name[3-(2,5-dichloroanilino)-3-oxopropyl] N-(diaminomethylidene)carbamimidothioate
PubChem CID83082313
Molecular FormulaC11H13Cl2N5OS
Molecular Weight334.23 g/mol
Exact Mass333.02
IUPAC Name[3-(2,5-dichloroanilino)-3-oxopropyl] N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SCCC(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C11H13Cl2N5OS/c12-6-1-2-7(13)8(5-6)17-9(19)3-4-20-11(16)18-10(14)15/h1-2,5H,3-4H2,(H,17,19)(H5,14,15,16,18)
InChIKeyDVKUDPFMADKBEM-UHFFFAOYSA-N
XLogP2.26
TPSA117.35 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.23
LogP ≤ 52.26
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-chloroanilino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate
CID 83083481
N-(2,5-dichlorophenyl)-3-hydroxypropanamide
CID 43558723
2-amino-4-[3-(2,5-dichloroanilino)-3-oxopropyl]sulfanylbutanoic acid
CID 60920432
6-amino-N-(2,5-dichlorophenyl)hexanamide
CID 24694210
3-cyclohexylsulfanyl-N-(2,5-dichlorophenyl)propanamide
CID 23804460
3-(3-amino-2-methylpropyl)sulfanyl-N-(2,5-dichlorophenyl)propanamide
CID 66224538
2-[3-(2,5-dichloroanilino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid
CID 105354260
5-(2,5-dichloroanilino)-5-oxopentanoic acid
CID 3516353
N-(2,5-dichlorophenyl)hexanamide
CID 5055577
3-[2-aminoethyl(methyl)amino]-N-(2,5-dichlorophenyl)propanamide
CID 55103947
N-(2,5-dichlorophenyl)-2-methylsulfanylacetamide
CID 47097975
N-(2,5-dichlorophenyl)heptanamide
CID 3294645

Frequently Asked Questions

What is the IUPAC name of [3-(2,5-dichloroanilino)-3-oxopropyl] N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of [3-(2,5-dichloroanilino)-3-oxopropyl] N-(diaminomethylidene)carbamimidothioate (CID 83082313) is [3-(2,5-dichloroanilino)-3-oxopropyl] N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for [3-(2,5-dichloroanilino)-3-oxopropyl] N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for [3-(2,5-dichloroanilino)-3-oxopropyl] N-(diaminomethylidene)carbamimidothioate is [H]/N=C(\N=C(N)N)SCCC(=O)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of [3-(2,5-dichloroanilino)-3-oxopropyl] N-(diaminomethylidene)carbamimidothioate?
The InChIKey is DVKUDPFMADKBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2N5OS/c12-6-1-2-7(13)8(5-6)17-9(19)3-4-20-11(16)18-10(14)15/h1-2,5H,3-4H2,(H,17,19)(H5,14,15,16,18).
What are the key properties of [3-(2,5-dichloroanilino)-3-oxopropyl] N-(diaminomethylidene)carbamimidothioate?
[3-(2,5-dichloroanilino)-3-oxopropyl] N-(diaminomethylidene)carbamimidothioate has a molecular weight of 334.23 g/mol, XLogP of 2.26, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,5-dichloroanilino)-3-oxopropyl] N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 83082313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).