N,N'-bis(C-chloro-N-ethylcarbonimidoyl)carbamimidoyl chloride

C7H11Cl3N4 — CID 134871126

IUPACN,N'-bis(C-chloro-N-ethylcarbonimidoyl)carbamimidoyl chloride
SMILESCC/N=C(Cl)/N=C(\Cl)N/C(Cl)=N/CC
InChIInChI=1S/C7H11Cl3N4/c1-3-11-5(8)13-7(10)14-6(9)12-4-2/h3-4H2,1-2H3,(H,11,12,13,14)
InChIKeyJREMYGAYAAJGCK-UHFFFAOYSA-N
MW257.55 g/mol
LogP2.40
Rot. Bonds2

About N,N'-bis(C-chloro-N-ethylcarbonimidoyl)carbamimidoyl chloride

N,N'-bis(C-chloro-N-ethylcarbonimidoyl)carbamimidoyl chloride (PubChem CID 134871126) has the molecular formula C7H11Cl3N4 and a molecular weight of 257.55 g/mol. Its IUPAC name is N,N'-bis(C-chloro-N-ethylcarbonimidoyl)carbamimidoyl chloride.

Molecular Properties

Compound NameN,N'-bis(C-chloro-N-ethylcarbonimidoyl)carbamimidoyl chloride
PubChem CID134871126
Molecular FormulaC7H11Cl3N4
Molecular Weight257.55 g/mol
Exact Mass256.00
IUPAC NameN,N'-bis(C-chloro-N-ethylcarbonimidoyl)carbamimidoyl chloride
SMILESCC/N=C(Cl)/N=C(\Cl)N/C(Cl)=N/CC
InChIInChI=1S/C7H11Cl3N4/c1-3-11-5(8)13-7(10)14-6(9)12-4-2/h3-4H2,1-2H3,(H,11,12,13,14)
InChIKeyJREMYGAYAAJGCK-UHFFFAOYSA-N
XLogP2.40
TPSA49.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.55
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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

Diethylbiguanide
CID 21361117
Biguanide, 1-ethyl-, monohydrochloride
CID 12234209
N,N'-bis(N-butyl-C-chlorocarbonimidoyl)carbamimidoyl chloride
CID 134892708
1-(N'-ethylcarbamimidoyl)-2-methylguanidine
CID 22899410
N-[amino(chloro)methylidene]-N'-ethylcarbamimidoyl chloride
CID 91143511
2,6-Dichloro-4-methyl-1,4-dihydro-1,3,5-triazine
CID 117998166
6-Chloro-4-methyl-1,4-dihydro-1,3,5-triazin-2-amine
CID 162186766
N-(C-chloro-N-methylcarbonimidoyl)-N'-propan-2-ylcarbamimidoyl chloride
CID 163539624
1-Carbamimidoyl-2-ethylguanidine;hydrochloride
CID 176518154
1-(Diaminomethylidene)-2-ethylguanidine;dihydrochloride
CID 45053534
1-(Diaminomethylidene)-2-propylguanidine;dihydrochloride
CID 45053542
N1,N5-diethylbiguanide hydrochloride
CID 86583221

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(C-chloro-N-ethylcarbonimidoyl)carbamimidoyl chloride?
The IUPAC name of N,N'-bis(C-chloro-N-ethylcarbonimidoyl)carbamimidoyl chloride (CID 134871126) is N,N'-bis(C-chloro-N-ethylcarbonimidoyl)carbamimidoyl chloride.
What is the SMILES notation for N,N'-bis(C-chloro-N-ethylcarbonimidoyl)carbamimidoyl chloride?
The canonical SMILES for N,N'-bis(C-chloro-N-ethylcarbonimidoyl)carbamimidoyl chloride is CC/N=C(Cl)/N=C(\Cl)N/C(Cl)=N/CC.
What is the InChIKey of N,N'-bis(C-chloro-N-ethylcarbonimidoyl)carbamimidoyl chloride?
The InChIKey is JREMYGAYAAJGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11Cl3N4/c1-3-11-5(8)13-7(10)14-6(9)12-4-2/h3-4H2,1-2H3,(H,11,12,13,14).
What are the key properties of N,N'-bis(C-chloro-N-ethylcarbonimidoyl)carbamimidoyl chloride?
N,N'-bis(C-chloro-N-ethylcarbonimidoyl)carbamimidoyl chloride has a molecular weight of 257.55 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(C-chloro-N-ethylcarbonimidoyl)carbamimidoyl chloride is sourced from PubChem (CID 134871126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).