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

C8H13Cl2N3O2S — CID 174056696

IUPAC[[amino-[5-(aminomethyl)thiophen-3-yl]methylidene]amino] acetate;dihydrochloride
SMILESCC(=O)ON=C(N)c1csc(CN)c1.Cl.Cl
InChIInChI=1S/C8H11N3O2S.2ClH/c1-5(12)13-11-8(10)6-2-7(3-9)14-4-6;;/h2,4H,3,9H2,1H3,(H2,10,11);2*1H
InChIKeyLEGOOLKNRYGCBH-UHFFFAOYSA-N
MW286.18 g/mol
LogP1.23
Rot. Bonds3

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

[[amino-[5-(aminomethyl)thiophen-3-yl]methylidene]amino] acetate;dihydrochloride (PubChem CID 174056696) has the molecular formula C8H13Cl2N3O2S and a molecular weight of 286.18 g/mol. Its IUPAC name is [[amino-[5-(aminomethyl)thiophen-3-yl]methylidene]amino] acetate;dihydrochloride.

Molecular Properties

Compound Name[[amino-[5-(aminomethyl)thiophen-3-yl]methylidene]amino] acetate;dihydrochloride
PubChem CID174056696
Molecular FormulaC8H13Cl2N3O2S
Molecular Weight286.18 g/mol
Exact Mass285.01
IUPAC Name[[amino-[5-(aminomethyl)thiophen-3-yl]methylidene]amino] acetate;dihydrochloride
SMILESCC(=O)ON=C(N)c1csc(CN)c1.Cl.Cl
InChIInChI=1S/C8H11N3O2S.2ClH/c1-5(12)13-11-8(10)6-2-7(3-9)14-4-6;;/h2,4H,3,9H2,1H3,(H2,10,11);2*1H
InChIKeyLEGOOLKNRYGCBH-UHFFFAOYSA-N
XLogP1.23
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.18
LogP ≤ 51.23
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

[(E)-[amino-[5-(aminomethyl)thiophen-3-yl]methylidene]amino] acetate
CID 163225694
(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
5-(aminomethyl)thiophene-3-carboxamide;hydrochloride
CID 163226135
[(E)-[amino-(5-nitrothiophen-3-yl)methylidene]amino] acetate
CID 6376050
5-(aminomethyl)-N'-methylsulfonylthiophene-3-carboximidamide
CID 172800896
[[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
5-(aminomethyl)thiophene-3-carboximidamide;dihydrochloride
CID 22716030
[(E)-[amino-(4-methylphenyl)methylidene]amino] acetate
CID 11401281
tert-butyl 2-[5-(aminomethyl)thiophene-3-carboximidoyl]iminoacetate;hydrochloride
CID 172760046

Frequently Asked Questions

What is the IUPAC name of [[amino-[5-(aminomethyl)thiophen-3-yl]methylidene]amino] acetate;dihydrochloride?
The IUPAC name of [[amino-[5-(aminomethyl)thiophen-3-yl]methylidene]amino] acetate;dihydrochloride (CID 174056696) is [[amino-[5-(aminomethyl)thiophen-3-yl]methylidene]amino] acetate;dihydrochloride.
What is the SMILES notation for [[amino-[5-(aminomethyl)thiophen-3-yl]methylidene]amino] acetate;dihydrochloride?
The canonical SMILES for [[amino-[5-(aminomethyl)thiophen-3-yl]methylidene]amino] acetate;dihydrochloride is CC(=O)ON=C(N)c1csc(CN)c1.Cl.Cl.
What is the InChIKey of [[amino-[5-(aminomethyl)thiophen-3-yl]methylidene]amino] acetate;dihydrochloride?
The InChIKey is LEGOOLKNRYGCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2S.2ClH/c1-5(12)13-11-8(10)6-2-7(3-9)14-4-6;;/h2,4H,3,9H2,1H3,(H2,10,11);2*1H.
What are the key properties of [[amino-[5-(aminomethyl)thiophen-3-yl]methylidene]amino] acetate;dihydrochloride?
[[amino-[5-(aminomethyl)thiophen-3-yl]methylidene]amino] acetate;dihydrochloride has a molecular weight of 286.18 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-[5-(aminomethyl)thiophen-3-yl]methylidene]amino] acetate;dihydrochloride is sourced from PubChem (CID 174056696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).