1-carbamimidoyl-3-cyclopenta-1,4-dien-1-yl-1,3-dimethylguanidine

C9H15N5 — CID 157260453

IUPAC1-carbamimidoyl-3-cyclopenta-1,4-dien-1-yl-1,3-dimethylguanidine
SMILES[H]/N=C(/N(C)C1=CCC=C1)N(C)/C(N)=N/[H]
InChIInChI=1S/C9H15N5/c1-13(7-5-3-4-6-7)9(12)14(2)8(10)11/h3,5-6,12H,4H2,1-2H3,(H3,10,11)/b12-9-
InChIKeyCXJYOIITWDTNAY-XFXZXTDPSA-N
MW193.25 g/mol
LogP0.52
Rot. Bonds1

About 1-carbamimidoyl-3-cyclopenta-1,4-dien-1-yl-1,3-dimethylguanidine

1-carbamimidoyl-3-cyclopenta-1,4-dien-1-yl-1,3-dimethylguanidine (PubChem CID 157260453) has the molecular formula C9H15N5 and a molecular weight of 193.25 g/mol. Its IUPAC name is 1-carbamimidoyl-3-cyclopenta-1,4-dien-1-yl-1,3-dimethylguanidine.

Molecular Properties

Compound Name1-carbamimidoyl-3-cyclopenta-1,4-dien-1-yl-1,3-dimethylguanidine
PubChem CID157260453
Molecular FormulaC9H15N5
Molecular Weight193.25 g/mol
Exact Mass193.13
IUPAC Name1-carbamimidoyl-3-cyclopenta-1,4-dien-1-yl-1,3-dimethylguanidine
SMILES[H]/N=C(/N(C)C1=CCC=C1)N(C)/C(N)=N/[H]
InChIInChI=1S/C9H15N5/c1-13(7-5-3-4-6-7)9(12)14(2)8(10)11/h3,5-6,12H,4H2,1-2H3,(H3,10,11)/b12-9-
InChIKeyCXJYOIITWDTNAY-XFXZXTDPSA-N
XLogP0.52
TPSA80.20 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 50.52
H-Bond Donors ≤ 53
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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Related Compounds

1-methyl-1-[(3E,5Z)-octa-1,3,5-trien-3-yl]guanidine
CID 89328680
bis[(2Z)-2-propylidene-1-pyridinyl]methanimine
CID 143497235
1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methylimidazol-2-imine
CID 146531827
1-Carbamimidoyl-2-cyclopenta-1,4-dien-1-yl-1-methylguanidine
CID 157078722
1-Cyclopenta-1,4-dien-1-yl-3-(diaminomethylidene)-1-methylguanidine
CID 157078725
3-(Diaminomethylidene)-1-methyl-1-(4-methylcyclopenta-1,4-dien-1-yl)guanidine
CID 157099842
3-(Diaminomethylidene)-1-methyl-1-(2-methylcyclopenta-1,4-dien-1-yl)guanidine
CID 157099843
3-(Diaminomethylidene)-1-methyl-1-(5-methylcyclopenta-1,4-dien-1-yl)guanidine
CID 157099844
6-N-cyclopenta-1,4-dien-1-yl-6-N,4-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine
CID 157171984
2-N-cyclopenta-1,4-dien-1-yl-6-N,6-N,4-trimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine
CID 157171986
6-N-cyclopenta-1,4-dien-1-yl-2-N,2-N,6-N,4-tetramethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine
CID 157171987
4-N-cyclopenta-1,4-dien-1-yl-4-N,6-N,6-N,2,5-pentamethyl-2H-1,3,5-triazine-4,6-diamine
CID 157171988

Frequently Asked Questions

What is the IUPAC name of 1-carbamimidoyl-3-cyclopenta-1,4-dien-1-yl-1,3-dimethylguanidine?
The IUPAC name of 1-carbamimidoyl-3-cyclopenta-1,4-dien-1-yl-1,3-dimethylguanidine (CID 157260453) is 1-carbamimidoyl-3-cyclopenta-1,4-dien-1-yl-1,3-dimethylguanidine.
What is the SMILES notation for 1-carbamimidoyl-3-cyclopenta-1,4-dien-1-yl-1,3-dimethylguanidine?
The canonical SMILES for 1-carbamimidoyl-3-cyclopenta-1,4-dien-1-yl-1,3-dimethylguanidine is [H]/N=C(/N(C)C1=CCC=C1)N(C)/C(N)=N/[H].
What is the InChIKey of 1-carbamimidoyl-3-cyclopenta-1,4-dien-1-yl-1,3-dimethylguanidine?
The InChIKey is CXJYOIITWDTNAY-XFXZXTDPSA-N. The full InChI is InChI=1S/C9H15N5/c1-13(7-5-3-4-6-7)9(12)14(2)8(10)11/h3,5-6,12H,4H2,1-2H3,(H3,10,11)/b12-9-.
What are the key properties of 1-carbamimidoyl-3-cyclopenta-1,4-dien-1-yl-1,3-dimethylguanidine?
1-carbamimidoyl-3-cyclopenta-1,4-dien-1-yl-1,3-dimethylguanidine has a molecular weight of 193.25 g/mol, XLogP of 0.52, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamimidoyl-3-cyclopenta-1,4-dien-1-yl-1,3-dimethylguanidine is sourced from PubChem (CID 157260453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).