4-[[amino-(diaminomethylideneamino)methylidene]amino]-5-ethylsulfanyl-2-methoxybenzoic acid

C12H17N5O3S — CID 168605903

IUPAC4-[[amino-(diaminomethylideneamino)methylidene]amino]-5-ethylsulfanyl-2-methoxybenzoic acid
SMILESCCSc1cc(C(=O)O)c(OC)cc1/N=C(\N)N=C(N)N
InChIInChI=1S/C12H17N5O3S/c1-3-21-9-4-6(10(18)19)8(20-2)5-7(9)16-12(15)17-11(13)14/h4-5H,3H2,1-2H3,(H,18,19)(H6,13,14,15,16,17)
InChIKeyUCPILOVAJACLNH-UHFFFAOYSA-N
MW311.37 g/mol
LogP0.73
Rot. Bonds5

About 4-[[amino-(diaminomethylideneamino)methylidene]amino]-5-ethylsulfanyl-2-methoxybenzoic acid

4-[[amino-(diaminomethylideneamino)methylidene]amino]-5-ethylsulfanyl-2-methoxybenzoic acid (PubChem CID 168605903) has the molecular formula C12H17N5O3S and a molecular weight of 311.37 g/mol. Its IUPAC name is 4-[[amino-(diaminomethylideneamino)methylidene]amino]-5-ethylsulfanyl-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[amino-(diaminomethylideneamino)methylidene]amino]-5-ethylsulfanyl-2-methoxybenzoic acid
PubChem CID168605903
Molecular FormulaC12H17N5O3S
Molecular Weight311.37 g/mol
Exact Mass311.11
IUPAC Name4-[[amino-(diaminomethylideneamino)methylidene]amino]-5-ethylsulfanyl-2-methoxybenzoic acid
SMILESCCSc1cc(C(=O)O)c(OC)cc1/N=C(\N)N=C(N)N
InChIInChI=1S/C12H17N5O3S/c1-3-21-9-4-6(10(18)19)8(20-2)5-7(9)16-12(15)17-11(13)14/h4-5H,3H2,1-2H3,(H,18,19)(H6,13,14,15,16,17)
InChIKeyUCPILOVAJACLNH-UHFFFAOYSA-N
XLogP0.73
TPSA149.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 50.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

4-[(1-amino-2-chloroethylidene)amino]-5-ethylsulfanyl-2-methoxybenzoic acid
CID 169369654
4-[[amino-(diaminomethylideneamino)methylidene]amino]-5-chloro-2-ethoxybenzoic acid
CID 168605912
5-ethylsulfanyl-2-methoxy-4-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168610714
4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-ethylsulfanyl-2-methoxybenzoic acid
CID 172980275
5-ethylsulfanyl-2-methoxybenzoic acid;methanamine
CID 166157652
1-(diaminomethylidene)-2-(4,5-dimethoxy-2-sulfanylphenyl)guanidine
CID 168604047
5-ethylsulfanyl-2-methoxy-4-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 169373387
4-[(1-amino-2-chloroethylidene)amino]-5-chloro-2-methoxybenzoic acid
CID 169365021
2-[2-(4-chlorobenzoyl)-4,5-dimethoxyphenyl]-1-(diaminomethylidene)guanidine
CID 168601995
methyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4,5-dimethoxybenzoate
CID 168603554
methyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-hydroxy-5-methoxybenzoate
CID 168604107
1-(diaminomethylidene)-2-(5-methoxy-2-methyl-4-nitrophenyl)guanidine
CID 168602780

Frequently Asked Questions

What is the IUPAC name of 4-[[amino-(diaminomethylideneamino)methylidene]amino]-5-ethylsulfanyl-2-methoxybenzoic acid?
The IUPAC name of 4-[[amino-(diaminomethylideneamino)methylidene]amino]-5-ethylsulfanyl-2-methoxybenzoic acid (CID 168605903) is 4-[[amino-(diaminomethylideneamino)methylidene]amino]-5-ethylsulfanyl-2-methoxybenzoic acid.
What is the SMILES notation for 4-[[amino-(diaminomethylideneamino)methylidene]amino]-5-ethylsulfanyl-2-methoxybenzoic acid?
The canonical SMILES for 4-[[amino-(diaminomethylideneamino)methylidene]amino]-5-ethylsulfanyl-2-methoxybenzoic acid is CCSc1cc(C(=O)O)c(OC)cc1/N=C(\N)N=C(N)N.
What is the InChIKey of 4-[[amino-(diaminomethylideneamino)methylidene]amino]-5-ethylsulfanyl-2-methoxybenzoic acid?
The InChIKey is UCPILOVAJACLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3S/c1-3-21-9-4-6(10(18)19)8(20-2)5-7(9)16-12(15)17-11(13)14/h4-5H,3H2,1-2H3,(H,18,19)(H6,13,14,15,16,17).
What are the key properties of 4-[[amino-(diaminomethylideneamino)methylidene]amino]-5-ethylsulfanyl-2-methoxybenzoic acid?
4-[[amino-(diaminomethylideneamino)methylidene]amino]-5-ethylsulfanyl-2-methoxybenzoic acid has a molecular weight of 311.37 g/mol, XLogP of 0.73, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[amino-(diaminomethylideneamino)methylidene]amino]-5-ethylsulfanyl-2-methoxybenzoic acid is sourced from PubChem (CID 168605903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).