2-chloro-1-[6-[(N'-chlorocarbamimidoyl)amino]-1H-benzimidazol-5-yl]guanidine

C9H10Cl2N8 — CID 70627804

IUPAC2-chloro-1-[6-[(N'-chlorocarbamimidoyl)amino]-1H-benzimidazol-5-yl]guanidine
SMILESNC(=NCl)Nc1cc2nc[nH]c2cc1NC(N)=NCl
InChIInChI=1S/C9H10Cl2N8/c10-18-8(12)16-6-1-4-5(15-3-14-4)2-7(6)17-9(13)19-11/h1-3H,(H,14,15)(H3,12,16,18)(H3,13,17,19)
InChIKeyMZEBVRAKOHNGAE-UHFFFAOYSA-N
MW301.14 g/mol
LogP1.32
Rot. Bonds2

About 2-chloro-1-[6-[(N'-chlorocarbamimidoyl)amino]-1H-benzimidazol-5-yl]guanidine

2-chloro-1-[6-[(N'-chlorocarbamimidoyl)amino]-1H-benzimidazol-5-yl]guanidine (PubChem CID 70627804) has the molecular formula C9H10Cl2N8 and a molecular weight of 301.14 g/mol. Its IUPAC name is 2-chloro-1-[6-[(N'-chlorocarbamimidoyl)amino]-1H-benzimidazol-5-yl]guanidine.

Molecular Properties

Compound Name2-chloro-1-[6-[(N'-chlorocarbamimidoyl)amino]-1H-benzimidazol-5-yl]guanidine
PubChem CID70627804
Molecular FormulaC9H10Cl2N8
Molecular Weight301.14 g/mol
Exact Mass300.04
IUPAC Name2-chloro-1-[6-[(N'-chlorocarbamimidoyl)amino]-1H-benzimidazol-5-yl]guanidine
SMILESNC(=NCl)Nc1cc2nc[nH]c2cc1NC(N)=NCl
InChIInChI=1S/C9H10Cl2N8/c10-18-8(12)16-6-1-4-5(15-3-14-4)2-7(6)17-9(13)19-11/h1-3H,(H,14,15)(H3,12,16,18)(H3,13,17,19)
InChIKeyMZEBVRAKOHNGAE-UHFFFAOYSA-N
XLogP1.32
TPSA129.50 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 51.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

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

6-(carbamothioylamino)-3H-benzimidazole-5-carboxylic acid
CID 169357904
(6-chloro-3H-benzimidazol-5-yl)methanol
CID 130882807
6-amino-1H-benzimidazol-5-ol
CID 82417589
6-hydroxy-3H-benzimidazole-5-carboxamide
CID 130781668
N'-amino-3H-benzimidazole-5-carboximidamide
CID 58433226
6-(hydroxymethyl)-1H-benzimidazol-5-ol
CID 130998540
N-(3H-benzimidazol-5-yl)carbamoyl chloride
CID 115194411
N-(2-amino-2-oxoethyl)-3H-benzimidazole-5-carboxamide
CID 43400555
2-(3H-benzimidazol-5-yl)-2-(diaminomethylideneamino)acetic acid
CID 174481598
N-[2-(diaminomethylideneamino)ethyl]-3H-benzimidazole-5-carboxamide
CID 151125150
6-chloro-1H-benzimidazole-5-carboxylic acid
CID 57429095
1-amino-3-(3H-benzimidazol-5-yl)urea
CID 115192411

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[6-[(N'-chlorocarbamimidoyl)amino]-1H-benzimidazol-5-yl]guanidine?
The IUPAC name of 2-chloro-1-[6-[(N'-chlorocarbamimidoyl)amino]-1H-benzimidazol-5-yl]guanidine (CID 70627804) is 2-chloro-1-[6-[(N'-chlorocarbamimidoyl)amino]-1H-benzimidazol-5-yl]guanidine.
What is the SMILES notation for 2-chloro-1-[6-[(N'-chlorocarbamimidoyl)amino]-1H-benzimidazol-5-yl]guanidine?
The canonical SMILES for 2-chloro-1-[6-[(N'-chlorocarbamimidoyl)amino]-1H-benzimidazol-5-yl]guanidine is NC(=NCl)Nc1cc2nc[nH]c2cc1NC(N)=NCl.
What is the InChIKey of 2-chloro-1-[6-[(N'-chlorocarbamimidoyl)amino]-1H-benzimidazol-5-yl]guanidine?
The InChIKey is MZEBVRAKOHNGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2N8/c10-18-8(12)16-6-1-4-5(15-3-14-4)2-7(6)17-9(13)19-11/h1-3H,(H,14,15)(H3,12,16,18)(H3,13,17,19).
What are the key properties of 2-chloro-1-[6-[(N'-chlorocarbamimidoyl)amino]-1H-benzimidazol-5-yl]guanidine?
2-chloro-1-[6-[(N'-chlorocarbamimidoyl)amino]-1H-benzimidazol-5-yl]guanidine has a molecular weight of 301.14 g/mol, XLogP of 1.32, 2 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[6-[(N'-chlorocarbamimidoyl)amino]-1H-benzimidazol-5-yl]guanidine is sourced from PubChem (CID 70627804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).