[2,5-bis(chlorosulfanyl)phenyl] 4-(diaminomethylideneamino)benzoate

C14H11Cl2N3O2S2 — CID 54209261

IUPAC[2,5-bis(chlorosulfanyl)phenyl] 4-(diaminomethylideneamino)benzoate
SMILESNC(N)=Nc1ccc(C(=O)Oc2cc(SCl)ccc2SCl)cc1
InChIInChI=1S/C14H11Cl2N3O2S2/c15-22-10-5-6-12(23-16)11(7-10)21-13(20)8-1-3-9(4-2-8)19-14(17)18/h1-7H,(H4,17,18,19)
InChIKeyPUUDYLKGKYOELX-UHFFFAOYSA-N
MW388.30 g/mol
LogP4.30
Rot. Bonds5

About [2,5-bis(chlorosulfanyl)phenyl] 4-(diaminomethylideneamino)benzoate

[2,5-bis(chlorosulfanyl)phenyl] 4-(diaminomethylideneamino)benzoate (PubChem CID 54209261) has the molecular formula C14H11Cl2N3O2S2 and a molecular weight of 388.30 g/mol. Its IUPAC name is [2,5-bis(chlorosulfanyl)phenyl] 4-(diaminomethylideneamino)benzoate.

Molecular Properties

Compound Name[2,5-bis(chlorosulfanyl)phenyl] 4-(diaminomethylideneamino)benzoate
PubChem CID54209261
Molecular FormulaC14H11Cl2N3O2S2
Molecular Weight388.30 g/mol
Exact Mass386.97
IUPAC Name[2,5-bis(chlorosulfanyl)phenyl] 4-(diaminomethylideneamino)benzoate
SMILESNC(N)=Nc1ccc(C(=O)Oc2cc(SCl)ccc2SCl)cc1
InChIInChI=1S/C14H11Cl2N3O2S2/c15-22-10-5-6-12(23-16)11(7-10)21-13(20)8-1-3-9(4-2-8)19-14(17)18/h1-7H,(H4,17,18,19)
InChIKeyPUUDYLKGKYOELX-UHFFFAOYSA-N
XLogP4.30
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.30
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-methylsulfanylphenyl) 4-(diaminomethylideneamino)benzoate
CID 3061392
[4-(2-methylpropanoyloxy)phenyl] 4-(diaminomethylideneamino)benzoate
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2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetate
CID 53444070
2-[4-[4-(diaminomethylideneamino)benzoyl]phenyl]guanidine;dihydrochloride
CID 90664982
[4-(2-oxopropyl)phenyl] 4-(diaminomethylideneamino)benzoate
CID 144554287
4-(diaminomethylideneamino)benzamide
CID 12818149
[2-(2-phenylethenylsulfonyloxy)phenyl] 4-(diaminomethylideneamino)benzoate
CID 57053606
[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 23037498
3-(diaminomethylideneamino)propyl 4-(diaminomethylideneamino)benzoate
CID 155524176
(1-carbamoylisoquinolin-5-yl) 4-(diaminomethylideneamino)benzoate
CID 70121608
(6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate
CID 90435507
[4-[3-(dimethylamino)-3-oxopropanoyl]oxy-3-methylphenyl] 4-(diaminomethylideneamino)benzoate
CID 15942196

Frequently Asked Questions

What is the IUPAC name of [2,5-bis(chlorosulfanyl)phenyl] 4-(diaminomethylideneamino)benzoate?
The IUPAC name of [2,5-bis(chlorosulfanyl)phenyl] 4-(diaminomethylideneamino)benzoate (CID 54209261) is [2,5-bis(chlorosulfanyl)phenyl] 4-(diaminomethylideneamino)benzoate.
What is the SMILES notation for [2,5-bis(chlorosulfanyl)phenyl] 4-(diaminomethylideneamino)benzoate?
The canonical SMILES for [2,5-bis(chlorosulfanyl)phenyl] 4-(diaminomethylideneamino)benzoate is NC(N)=Nc1ccc(C(=O)Oc2cc(SCl)ccc2SCl)cc1.
What is the InChIKey of [2,5-bis(chlorosulfanyl)phenyl] 4-(diaminomethylideneamino)benzoate?
The InChIKey is PUUDYLKGKYOELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2N3O2S2/c15-22-10-5-6-12(23-16)11(7-10)21-13(20)8-1-3-9(4-2-8)19-14(17)18/h1-7H,(H4,17,18,19).
What are the key properties of [2,5-bis(chlorosulfanyl)phenyl] 4-(diaminomethylideneamino)benzoate?
[2,5-bis(chlorosulfanyl)phenyl] 4-(diaminomethylideneamino)benzoate has a molecular weight of 388.30 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-bis(chlorosulfanyl)phenyl] 4-(diaminomethylideneamino)benzoate is sourced from PubChem (CID 54209261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).