1-carbamimidoyl-2-(1,1-dichloroethyl)guanidine

C4H9Cl2N5 — CID 176527824

IUPAC1-carbamimidoyl-2-(1,1-dichloroethyl)guanidine
SMILES[H]/N=C(\N)NC(N)=NC(C)(Cl)Cl
InChIInChI=1S/C4H9Cl2N5/c1-4(5,6)11-3(9)10-2(7)8/h1H3,(H6,7,8,9,10,11)
InChIKeyQFKMKKQAQCECLW-UHFFFAOYSA-N
MW198.06 g/mol
LogP-0.06
Rot. Bonds1

About 1-carbamimidoyl-2-(1,1-dichloroethyl)guanidine

1-carbamimidoyl-2-(1,1-dichloroethyl)guanidine (PubChem CID 176527824) has the molecular formula C4H9Cl2N5 and a molecular weight of 198.06 g/mol. Its IUPAC name is 1-carbamimidoyl-2-(1,1-dichloroethyl)guanidine.

Molecular Properties

Compound Name1-carbamimidoyl-2-(1,1-dichloroethyl)guanidine
PubChem CID176527824
Molecular FormulaC4H9Cl2N5
Molecular Weight198.06 g/mol
Exact Mass197.02
IUPAC Name1-carbamimidoyl-2-(1,1-dichloroethyl)guanidine
SMILES[H]/N=C(\N)NC(N)=NC(C)(Cl)Cl
InChIInChI=1S/C4H9Cl2N5/c1-4(5,6)11-3(9)10-2(7)8/h1H3,(H6,7,8,9,10,11)
InChIKeyQFKMKKQAQCECLW-UHFFFAOYSA-N
XLogP-0.06
TPSA100.28 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.06
LogP ≤ 5-0.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-carbamimidoyl-2-(2-cyanopropan-2-yl)guanidine;hydrochloride
CID 176526326
1-carbamimidoyl-2-methylguanidine;hydrochloride
CID 176516778
1-carbamimidoyl-2-(3-hydroxy-2,2-dimethylpropyl)guanidine
CID 176547033
1-carbamimidoylguanidine;ethane;dihydrate
CID 176527155
1-carbamimidoyl-2-(2-methoxyethyl)guanidine
CID 176521934
1-carbamimidoylguanidine;methane
CID 176544517
bis(1-carbamimidoylguanidine);dihydrochloride
CID 176545553
tris(1-carbamimidoylguanidine);cobalt(3+)
CID 135534766
1-carbamimidoyl-2-[3-(dimethylamino)-2,2-dimethylpropyl]guanidine
CID 176546798
2-[1-[[amino(carbamimidamido)methylidene]amino]propyl]-1-carbamimidoylguanidine
CID 176524679
1-carbamimidoyl-2-(2-ethoxyethyl)guanidine
CID 176530165
1-carbamimidoylguanidine;oxovanadium(2+)
CID 176523770

Frequently Asked Questions

What is the IUPAC name of 1-carbamimidoyl-2-(1,1-dichloroethyl)guanidine?
The IUPAC name of 1-carbamimidoyl-2-(1,1-dichloroethyl)guanidine (CID 176527824) is 1-carbamimidoyl-2-(1,1-dichloroethyl)guanidine.
What is the SMILES notation for 1-carbamimidoyl-2-(1,1-dichloroethyl)guanidine?
The canonical SMILES for 1-carbamimidoyl-2-(1,1-dichloroethyl)guanidine is [H]/N=C(\N)NC(N)=NC(C)(Cl)Cl.
What is the InChIKey of 1-carbamimidoyl-2-(1,1-dichloroethyl)guanidine?
The InChIKey is QFKMKKQAQCECLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9Cl2N5/c1-4(5,6)11-3(9)10-2(7)8/h1H3,(H6,7,8,9,10,11).
What are the key properties of 1-carbamimidoyl-2-(1,1-dichloroethyl)guanidine?
1-carbamimidoyl-2-(1,1-dichloroethyl)guanidine has a molecular weight of 198.06 g/mol, XLogP of -0.06, 1 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamimidoyl-2-(1,1-dichloroethyl)guanidine is sourced from PubChem (CID 176527824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).