1-carbamimidoyl-1-methyl-2-(1H-pyrrol-2-yl)guanidine

C7H12N6 — CID 123423334

IUPAC1-carbamimidoyl-1-methyl-2-(1H-pyrrol-2-yl)guanidine
SMILES[H]/N=C(\N)N(C)C(N)=Nc1ccc[nH]1
InChIInChI=1S/C7H12N6/c1-13(6(8)9)7(10)12-5-3-2-4-11-5/h2-4,11H,1H3,(H3,8,9)(H2,10,12)
InChIKeyWPDJKHFPEJWNKK-UHFFFAOYSA-N
MW180.22 g/mol
LogP-0.21
Rot. Bonds1

About 1-carbamimidoyl-1-methyl-2-(1H-pyrrol-2-yl)guanidine

1-carbamimidoyl-1-methyl-2-(1H-pyrrol-2-yl)guanidine (PubChem CID 123423334) has the molecular formula C7H12N6 and a molecular weight of 180.22 g/mol. Its IUPAC name is 1-carbamimidoyl-1-methyl-2-(1H-pyrrol-2-yl)guanidine.

Molecular Properties

Compound Name1-carbamimidoyl-1-methyl-2-(1H-pyrrol-2-yl)guanidine
PubChem CID123423334
Molecular FormulaC7H12N6
Molecular Weight180.22 g/mol
Exact Mass180.11
IUPAC Name1-carbamimidoyl-1-methyl-2-(1H-pyrrol-2-yl)guanidine
SMILES[H]/N=C(\N)N(C)C(N)=Nc1ccc[nH]1
InChIInChI=1S/C7H12N6/c1-13(6(8)9)7(10)12-5-3-2-4-11-5/h2-4,11H,1H3,(H3,8,9)(H2,10,12)
InChIKeyWPDJKHFPEJWNKK-UHFFFAOYSA-N
XLogP-0.21
TPSA107.28 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 5-0.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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-carbamimidoyl-1-methyl-2-(1H-pyrrol-2-yl)guanidine?
The IUPAC name of 1-carbamimidoyl-1-methyl-2-(1H-pyrrol-2-yl)guanidine (CID 123423334) is 1-carbamimidoyl-1-methyl-2-(1H-pyrrol-2-yl)guanidine.
What is the SMILES notation for 1-carbamimidoyl-1-methyl-2-(1H-pyrrol-2-yl)guanidine?
The canonical SMILES for 1-carbamimidoyl-1-methyl-2-(1H-pyrrol-2-yl)guanidine is [H]/N=C(\N)N(C)C(N)=Nc1ccc[nH]1.
What is the InChIKey of 1-carbamimidoyl-1-methyl-2-(1H-pyrrol-2-yl)guanidine?
The InChIKey is WPDJKHFPEJWNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N6/c1-13(6(8)9)7(10)12-5-3-2-4-11-5/h2-4,11H,1H3,(H3,8,9)(H2,10,12).
What are the key properties of 1-carbamimidoyl-1-methyl-2-(1H-pyrrol-2-yl)guanidine?
1-carbamimidoyl-1-methyl-2-(1H-pyrrol-2-yl)guanidine has a molecular weight of 180.22 g/mol, XLogP of -0.21, 1 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamimidoyl-1-methyl-2-(1H-pyrrol-2-yl)guanidine is sourced from PubChem (CID 123423334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).