4-[(2-amino-2-methanimidoyliminoethyl)amino]-2-hydroxy-5-(4-propan-2-yloxyanilino)sulfanylbenzamide

C19H24N6O3S — CID 130420875

IUPAC4-[(2-amino-2-methanimidoyliminoethyl)amino]-2-hydroxy-5-(4-propan-2-yloxyanilino)sulfanylbenzamide
SMILES[H]/N=C/N=C(\N)CNc1cc(O)c(C(N)=O)cc1SNc1ccc(OC(C)C)cc1
InChIInChI=1S/C19H24N6O3S/c1-11(2)28-13-5-3-12(4-6-13)25-29-17-7-14(19(22)27)16(26)8-15(17)23-9-18(21)24-10-20/h3-8,10-11,23,25-26H,9H2,1-2H3,(H2,22,27)(H3,20,21,24)
InChIKeyLUGAPYSXLMQVFZ-UHFFFAOYSA-N
MW416.51 g/mol
LogP2.77
Rot. Bonds10

About 4-[(2-amino-2-methanimidoyliminoethyl)amino]-2-hydroxy-5-(4-propan-2-yloxyanilino)sulfanylbenzamide

4-[(2-amino-2-methanimidoyliminoethyl)amino]-2-hydroxy-5-(4-propan-2-yloxyanilino)sulfanylbenzamide (PubChem CID 130420875) has the molecular formula C19H24N6O3S and a molecular weight of 416.51 g/mol. Its IUPAC name is 4-[(2-amino-2-methanimidoyliminoethyl)amino]-2-hydroxy-5-(4-propan-2-yloxyanilino)sulfanylbenzamide.

Molecular Properties

Compound Name4-[(2-amino-2-methanimidoyliminoethyl)amino]-2-hydroxy-5-(4-propan-2-yloxyanilino)sulfanylbenzamide
PubChem CID130420875
Molecular FormulaC19H24N6O3S
Molecular Weight416.51 g/mol
Exact Mass416.16
IUPAC Name4-[(2-amino-2-methanimidoyliminoethyl)amino]-2-hydroxy-5-(4-propan-2-yloxyanilino)sulfanylbenzamide
SMILES[H]/N=C/N=C(\N)CNc1cc(O)c(C(N)=O)cc1SNc1ccc(OC(C)C)cc1
InChIInChI=1S/C19H24N6O3S/c1-11(2)28-13-5-3-12(4-6-13)25-29-17-7-14(19(22)27)16(26)8-15(17)23-9-18(21)24-10-20/h3-8,10-11,23,25-26H,9H2,1-2H3,(H2,22,27)(H3,20,21,24)
InChIKeyLUGAPYSXLMQVFZ-UHFFFAOYSA-N
XLogP2.77
TPSA158.84 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.51
LogP ≤ 52.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(ethylamino)-2-hydroxy-5-[(4-propan-2-yloxyphenyl)sulfamoyl]benzamide
CID 130406385
2-hydroxy-4-(2-hydroxyethylamino)-5-[(4-propan-2-yloxyphenyl)sulfamoyl]benzamide
CID 130406270
1-hydroxy-4-(4-propan-2-yloxyanilino)sulfanylnaphthalene-2-carboxylic acid
CID 145232962
2-(4-propan-2-yloxyanilino)acetic acid
CID 28969819
N'-(4-propan-2-yloxyphenyl)butanediamide
CID 94268902
N,N'-bis(4-propan-2-yloxyphenyl)butanediamide
CID 17340345
2-(4-fluoroanilino)-N-[(Z)-(2-hydroxy-4-propan-2-yloxyphenyl)methylideneamino]acetamide
CID 137022225
fluoro 2-hydroxy-4-[(4-propan-2-yloxyphenyl)methylamino]benzoate
CID 145486742
2-[(4-propan-2-yloxyphenyl)methylamino]acetamide
CID 43754691
2-cyano-4-propan-2-yloxybenzamide
CID 67277993
N-(5-chloro-2-methylphenyl)-2-(4-propan-2-yloxyanilino)acetamide
CID 54822319
butyl 2-(4-propan-2-yloxyanilino)acetate
CID 60822958

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-2-methanimidoyliminoethyl)amino]-2-hydroxy-5-(4-propan-2-yloxyanilino)sulfanylbenzamide?
The IUPAC name of 4-[(2-amino-2-methanimidoyliminoethyl)amino]-2-hydroxy-5-(4-propan-2-yloxyanilino)sulfanylbenzamide (CID 130420875) is 4-[(2-amino-2-methanimidoyliminoethyl)amino]-2-hydroxy-5-(4-propan-2-yloxyanilino)sulfanylbenzamide.
What is the SMILES notation for 4-[(2-amino-2-methanimidoyliminoethyl)amino]-2-hydroxy-5-(4-propan-2-yloxyanilino)sulfanylbenzamide?
The canonical SMILES for 4-[(2-amino-2-methanimidoyliminoethyl)amino]-2-hydroxy-5-(4-propan-2-yloxyanilino)sulfanylbenzamide is [H]/N=C/N=C(\N)CNc1cc(O)c(C(N)=O)cc1SNc1ccc(OC(C)C)cc1.
What is the InChIKey of 4-[(2-amino-2-methanimidoyliminoethyl)amino]-2-hydroxy-5-(4-propan-2-yloxyanilino)sulfanylbenzamide?
The InChIKey is LUGAPYSXLMQVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O3S/c1-11(2)28-13-5-3-12(4-6-13)25-29-17-7-14(19(22)27)16(26)8-15(17)23-9-18(21)24-10-20/h3-8,10-11,23,25-26H,9H2,1-2H3,(H2,22,27)(H3,20,21,24).
What are the key properties of 4-[(2-amino-2-methanimidoyliminoethyl)amino]-2-hydroxy-5-(4-propan-2-yloxyanilino)sulfanylbenzamide?
4-[(2-amino-2-methanimidoyliminoethyl)amino]-2-hydroxy-5-(4-propan-2-yloxyanilino)sulfanylbenzamide has a molecular weight of 416.51 g/mol, XLogP of 2.77, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-2-methanimidoyliminoethyl)amino]-2-hydroxy-5-(4-propan-2-yloxyanilino)sulfanylbenzamide is sourced from PubChem (CID 130420875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).