[(E)-[amino-[5-(aminomethyl)thiophen-3-yl]methylidene]amino] acetate

C8H11N3O2S — CID 163225694

IUPAC[(E)-[amino-[5-(aminomethyl)thiophen-3-yl]methylidene]amino] acetate
SMILESCC(=O)O/N=C(/N)c1csc(CN)c1
InChIInChI=1S/C8H11N3O2S/c1-5(12)13-11-8(10)6-2-7(3-9)14-4-6/h2,4H,3,9H2,1H3,(H2,10,11)
InChIKeyDKHHUWAINHKGGK-UHFFFAOYSA-N
MW213.26 g/mol
LogP0.39
Rot. Bonds3

About [(E)-[amino-[5-(aminomethyl)thiophen-3-yl]methylidene]amino] acetate

[(E)-[amino-[5-(aminomethyl)thiophen-3-yl]methylidene]amino] acetate (PubChem CID 163225694) has the molecular formula C8H11N3O2S and a molecular weight of 213.26 g/mol. Its IUPAC name is [(E)-[amino-[5-(aminomethyl)thiophen-3-yl]methylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[amino-[5-(aminomethyl)thiophen-3-yl]methylidene]amino] acetate
PubChem CID163225694
Molecular FormulaC8H11N3O2S
Molecular Weight213.26 g/mol
Exact Mass213.06
IUPAC Name[(E)-[amino-[5-(aminomethyl)thiophen-3-yl]methylidene]amino] acetate
SMILESCC(=O)O/N=C(/N)c1csc(CN)c1
InChIInChI=1S/C8H11N3O2S/c1-5(12)13-11-8(10)6-2-7(3-9)14-4-6/h2,4H,3,9H2,1H3,(H2,10,11)
InChIKeyDKHHUWAINHKGGK-UHFFFAOYSA-N
XLogP0.39
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 50.39
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': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[amino-[5-(aminomethyl)thiophen-3-yl]methylidene]amino] acetate;dihydrochloride
CID 174056696
(E)-[amino-[5-(aminomethyl)thiophen-3-yl]methylidene]urea
CID 163225626
[(Z)-[amino-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]thiophen-3-yl]methylidene]amino] acetate
CID 169197786
[(E)-[amino-(5-nitrothiophen-3-yl)methylidene]amino] acetate
CID 6376050
5-(aminomethyl)-N'-methylsulfonylthiophene-3-carboximidamide
CID 172800896
5-(aminomethyl)thiophene-3-carboxamide;hydrochloride
CID 163226135
[[amino-[5-(1-carbamoyloxy-2-methoxyethyl)thiophen-3-yl]methylidene]amino] acetate
CID 174056675
[1-[4-(N'-acetyloxycarbamimidoyl)thiophen-2-yl]-2-methoxyethyl]carbamic acid
CID 174056647
[1-[4-(N'-acetyloxycarbamimidoyl)thiophen-2-yl]-2-(methylamino)-2-oxoethyl]carbamic acid
CID 174056511
[(E)-[amino-(4-methylphenyl)methylidene]amino] acetate
CID 11401281
tert-butyl (2S,4R)-2-[[4-[(E)-N'-acetyloxycarbamimidoyl]thiophen-2-yl]methylcarbamoyl]-4-phenylpyrrolidine-1-carboxylate
CID 163226361
N'-methyl-5-(methylaminomethyl)thiophene-3-carboximidamide
CID 163225802

Frequently Asked Questions

What is the IUPAC name of [(E)-[amino-[5-(aminomethyl)thiophen-3-yl]methylidene]amino] acetate?
The IUPAC name of [(E)-[amino-[5-(aminomethyl)thiophen-3-yl]methylidene]amino] acetate (CID 163225694) is [(E)-[amino-[5-(aminomethyl)thiophen-3-yl]methylidene]amino] acetate.
What is the SMILES notation for [(E)-[amino-[5-(aminomethyl)thiophen-3-yl]methylidene]amino] acetate?
The canonical SMILES for [(E)-[amino-[5-(aminomethyl)thiophen-3-yl]methylidene]amino] acetate is CC(=O)O/N=C(/N)c1csc(CN)c1.
What is the InChIKey of [(E)-[amino-[5-(aminomethyl)thiophen-3-yl]methylidene]amino] acetate?
The InChIKey is DKHHUWAINHKGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2S/c1-5(12)13-11-8(10)6-2-7(3-9)14-4-6/h2,4H,3,9H2,1H3,(H2,10,11).
What are the key properties of [(E)-[amino-[5-(aminomethyl)thiophen-3-yl]methylidene]amino] acetate?
[(E)-[amino-[5-(aminomethyl)thiophen-3-yl]methylidene]amino] acetate has a molecular weight of 213.26 g/mol, XLogP of 0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[amino-[5-(aminomethyl)thiophen-3-yl]methylidene]amino] acetate is sourced from PubChem (CID 163225694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).