1-[amino-(1H-pyrrol-3-ylamino)methylidene]-2-methylguanidine

C7H12N6 — CID 123696738

IUPAC1-[amino-(1H-pyrrol-3-ylamino)methylidene]-2-methylguanidine
SMILESC/N=C(\N)N=C(N)Nc1cc[nH]c1
InChIInChI=1S/C7H12N6/c1-10-6(8)13-7(9)12-5-2-3-11-4-5/h2-4,11H,1H3,(H5,8,9,10,12,13)
InChIKeyIBMJAVMOVHGMHW-UHFFFAOYSA-N
MW180.21 g/mol
LogP-0.31
Rot. Bonds1

About 1-[amino-(1H-pyrrol-3-ylamino)methylidene]-2-methylguanidine

1-[amino-(1H-pyrrol-3-ylamino)methylidene]-2-methylguanidine (PubChem CID 123696738) has the molecular formula C7H12N6 and a molecular weight of 180.21 g/mol. Its IUPAC name is 1-[amino-(1H-pyrrol-3-ylamino)methylidene]-2-methylguanidine.

Molecular Properties

Compound Name1-[amino-(1H-pyrrol-3-ylamino)methylidene]-2-methylguanidine
PubChem CID123696738
Molecular FormulaC7H12N6
Molecular Weight180.21 g/mol
Exact Mass180.11
IUPAC Name1-[amino-(1H-pyrrol-3-ylamino)methylidene]-2-methylguanidine
SMILESC/N=C(\N)N=C(N)Nc1cc[nH]c1
InChIInChI=1S/C7H12N6/c1-10-6(8)13-7(9)12-5-2-3-11-4-5/h2-4,11H,1H3,(H5,8,9,10,12,13)
InChIKeyIBMJAVMOVHGMHW-UHFFFAOYSA-N
XLogP-0.31
TPSA104.58 Ų
H-Bond Donors4
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 5-0.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[amino-(1H-pyrrol-3-ylamino)methylidene]-2-methylguanidine?
The IUPAC name of 1-[amino-(1H-pyrrol-3-ylamino)methylidene]-2-methylguanidine (CID 123696738) is 1-[amino-(1H-pyrrol-3-ylamino)methylidene]-2-methylguanidine.
What is the SMILES notation for 1-[amino-(1H-pyrrol-3-ylamino)methylidene]-2-methylguanidine?
The canonical SMILES for 1-[amino-(1H-pyrrol-3-ylamino)methylidene]-2-methylguanidine is C/N=C(\N)N=C(N)Nc1cc[nH]c1.
What is the InChIKey of 1-[amino-(1H-pyrrol-3-ylamino)methylidene]-2-methylguanidine?
The InChIKey is IBMJAVMOVHGMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N6/c1-10-6(8)13-7(9)12-5-2-3-11-4-5/h2-4,11H,1H3,(H5,8,9,10,12,13).
What are the key properties of 1-[amino-(1H-pyrrol-3-ylamino)methylidene]-2-methylguanidine?
1-[amino-(1H-pyrrol-3-ylamino)methylidene]-2-methylguanidine has a molecular weight of 180.21 g/mol, XLogP of -0.31, 1 rotatable bonds, 4 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-(1H-pyrrol-3-ylamino)methylidene]-2-methylguanidine is sourced from PubChem (CID 123696738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).