(4-nitrophenyl)methyl 3-(diaminomethylideneamino)-2-sulfanylpropanoate

C11H14N4O4S — CID 88528730

IUPAC(4-nitrophenyl)methyl 3-(diaminomethylideneamino)-2-sulfanylpropanoate
SMILESNC(N)=NCC(S)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H14N4O4S/c12-11(13)14-5-9(20)10(16)19-6-7-1-3-8(4-2-7)15(17)18/h1-4,9,20H,5-6H2,(H4,12,13,14)
InChIKeyBAQYKRUTJUZYPF-UHFFFAOYSA-N
MW298.32 g/mol
LogP0.21
Rot. Bonds6

About (4-nitrophenyl)methyl 3-(diaminomethylideneamino)-2-sulfanylpropanoate

(4-nitrophenyl)methyl 3-(diaminomethylideneamino)-2-sulfanylpropanoate (PubChem CID 88528730) has the molecular formula C11H14N4O4S and a molecular weight of 298.32 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 3-(diaminomethylideneamino)-2-sulfanylpropanoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 3-(diaminomethylideneamino)-2-sulfanylpropanoate
PubChem CID88528730
Molecular FormulaC11H14N4O4S
Molecular Weight298.32 g/mol
Exact Mass298.07
IUPAC Name(4-nitrophenyl)methyl 3-(diaminomethylideneamino)-2-sulfanylpropanoate
SMILESNC(N)=NCC(S)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H14N4O4S/c12-11(13)14-5-9(20)10(16)19-6-7-1-3-8(4-2-7)15(17)18/h1-4,9,20H,5-6H2,(H4,12,13,14)
InChIKeyBAQYKRUTJUZYPF-UHFFFAOYSA-N
XLogP0.21
TPSA133.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate
CID 10432242
(4-nitrophenyl)methyl 2,5-diamino-5-oxopentanoate
CID 4060213
(4-nitrophenyl)methyl (2S)-2-aminopropanoate;hydrobromide
CID 15924095
(4-nitrophenyl)methyl (2R)-2-aminopropanoate;hydrobromide
CID 56845406
2-[(4-nitrophenyl)methoxy]guanidine
CID 23036888
(2S)-5-(diaminomethylideneamino)-2-[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid
CID 15157519
bis[(4-nitrophenyl)methyl] 4-sulfanylpyrazolidine-1,2-dicarboxylate
CID 10983428
(4-aminophenyl)methyl acetate;(4-nitrophenyl)methyl acetate
CID 159369560
carbonotrithioic acid;(4-nitrophenyl)methyl hydrogen carbonate
CID 174801367
(4-nitrophenyl)methyl N-[(4-nitrophenyl)methyl]carbamate
CID 158564430
(4-nitrophenyl)methyl 2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 173439423
methyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 11822081

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 3-(diaminomethylideneamino)-2-sulfanylpropanoate?
The IUPAC name of (4-nitrophenyl)methyl 3-(diaminomethylideneamino)-2-sulfanylpropanoate (CID 88528730) is (4-nitrophenyl)methyl 3-(diaminomethylideneamino)-2-sulfanylpropanoate.
What is the SMILES notation for (4-nitrophenyl)methyl 3-(diaminomethylideneamino)-2-sulfanylpropanoate?
The canonical SMILES for (4-nitrophenyl)methyl 3-(diaminomethylideneamino)-2-sulfanylpropanoate is NC(N)=NCC(S)C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl 3-(diaminomethylideneamino)-2-sulfanylpropanoate?
The InChIKey is BAQYKRUTJUZYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O4S/c12-11(13)14-5-9(20)10(16)19-6-7-1-3-8(4-2-7)15(17)18/h1-4,9,20H,5-6H2,(H4,12,13,14).
What are the key properties of (4-nitrophenyl)methyl 3-(diaminomethylideneamino)-2-sulfanylpropanoate?
(4-nitrophenyl)methyl 3-(diaminomethylideneamino)-2-sulfanylpropanoate has a molecular weight of 298.32 g/mol, XLogP of 0.21, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 3-(diaminomethylideneamino)-2-sulfanylpropanoate is sourced from PubChem (CID 88528730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).