1-(diaminomethylidene)-2-(3,5-difluoro-4-iodophenyl)guanidine;hydrochloride

C8H9ClF2IN5 — CID 146317018

IUPAC1-(diaminomethylidene)-2-(3,5-difluoro-4-iodophenyl)guanidine;hydrochloride
SMILESCl.NC(N)=N/C(N)=N/c1cc(F)c(I)c(F)c1
InChIInChI=1S/C8H8F2IN5.ClH/c9-4-1-3(2-5(10)6(4)11)15-8(14)16-7(12)13;/h1-2H,(H6,12,13,14,15,16);1H
InChIKeyGTPYJMBCXFUZQD-UHFFFAOYSA-N
MW375.55 g/mol
LogP1.21
Rot. Bonds1

About 1-(diaminomethylidene)-2-(3,5-difluoro-4-iodophenyl)guanidine;hydrochloride

1-(diaminomethylidene)-2-(3,5-difluoro-4-iodophenyl)guanidine;hydrochloride (PubChem CID 146317018) has the molecular formula C8H9ClF2IN5 and a molecular weight of 375.55 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-(3,5-difluoro-4-iodophenyl)guanidine;hydrochloride.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-(3,5-difluoro-4-iodophenyl)guanidine;hydrochloride
PubChem CID146317018
Molecular FormulaC8H9ClF2IN5
Molecular Weight375.55 g/mol
Exact Mass374.96
IUPAC Name1-(diaminomethylidene)-2-(3,5-difluoro-4-iodophenyl)guanidine;hydrochloride
SMILESCl.NC(N)=N/C(N)=N/c1cc(F)c(I)c(F)c1
InChIInChI=1S/C8H8F2IN5.ClH/c9-4-1-3(2-5(10)6(4)11)15-8(14)16-7(12)13;/h1-2H,(H6,12,13,14,15,16);1H
InChIKeyGTPYJMBCXFUZQD-UHFFFAOYSA-N
XLogP1.21
TPSA102.78 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.55
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(diaminomethylidene)-2-(2,4,5-trifluorophenyl)guanidine
CID 168600515
bis(1-(diaminomethylidene)-2-(3,5-dimethylphenyl)guanidine);ethene
CID 70011806
N-[4-[[amino-(diaminomethylideneamino)methylidene]amino]-2-fluorophenyl]acetamide
CID 168602665
1-(diaminomethylidene)-2-(2-iodophenyl)guanidine;hydrochloride
CID 146317046
1-(diaminomethylidene)-2-(3,5-dimethoxyphenyl)guanidine
CID 2730282
1-(diaminomethylidene)-2-(2,6-difluoro-4-methylphenyl)guanidine
CID 21161438
2-[3-(cyanomethyl)-5-fluorophenyl]-1-(diaminomethylidene)guanidine
CID 168605529
1-(diaminomethylidene)-2-[3-fluoro-4-(pyridin-4-ylmethoxy)phenyl]guanidine
CID 168605002
2-(2-bromo-3,4,6-trifluorophenyl)-1-(diaminomethylidene)guanidine
CID 168605685
1-(diaminomethylidene)-2-(2,3,4-trifluorophenyl)guanidine
CID 23086866
bis(2-(4-chlorophenyl)-1-(diaminomethylidene)guanidine);cyclohexane
CID 70021727
2-(4-bromophenyl)-1-(diaminomethylidene)guanidine
CID 29665

Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-2-(3,5-difluoro-4-iodophenyl)guanidine;hydrochloride?
The IUPAC name of 1-(diaminomethylidene)-2-(3,5-difluoro-4-iodophenyl)guanidine;hydrochloride (CID 146317018) is 1-(diaminomethylidene)-2-(3,5-difluoro-4-iodophenyl)guanidine;hydrochloride.
What is the SMILES notation for 1-(diaminomethylidene)-2-(3,5-difluoro-4-iodophenyl)guanidine;hydrochloride?
The canonical SMILES for 1-(diaminomethylidene)-2-(3,5-difluoro-4-iodophenyl)guanidine;hydrochloride is Cl.NC(N)=N/C(N)=N/c1cc(F)c(I)c(F)c1.
What is the InChIKey of 1-(diaminomethylidene)-2-(3,5-difluoro-4-iodophenyl)guanidine;hydrochloride?
The InChIKey is GTPYJMBCXFUZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2IN5.ClH/c9-4-1-3(2-5(10)6(4)11)15-8(14)16-7(12)13;/h1-2H,(H6,12,13,14,15,16);1H.
What are the key properties of 1-(diaminomethylidene)-2-(3,5-difluoro-4-iodophenyl)guanidine;hydrochloride?
1-(diaminomethylidene)-2-(3,5-difluoro-4-iodophenyl)guanidine;hydrochloride has a molecular weight of 375.55 g/mol, XLogP of 1.21, 1 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-(3,5-difluoro-4-iodophenyl)guanidine;hydrochloride is sourced from PubChem (CID 146317018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).