1-(diaminomethylidene)-2-(2-methylphenyl)guanidine;isocyanic acid

C10H14N6O — CID 176527766

IUPAC1-(diaminomethylidene)-2-(2-methylphenyl)guanidine;isocyanic acid
SMILESCc1ccccc1/N=C(\N)N=C(N)N.N=C=O
InChIInChI=1S/C9H13N5.CHNO/c1-6-4-2-3-5-7(6)13-9(12)14-8(10)11;2-1-3/h2-5H,1H3,(H6,10,11,12,13,14);2H
InChIKeyCCLDOLMODYXACW-UHFFFAOYSA-N
MW234.26 g/mol
LogP0.12
Rot. Bonds1

About 1-(diaminomethylidene)-2-(2-methylphenyl)guanidine;isocyanic acid

1-(diaminomethylidene)-2-(2-methylphenyl)guanidine;isocyanic acid (PubChem CID 176527766) has the molecular formula C10H14N6O and a molecular weight of 234.26 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-(2-methylphenyl)guanidine;isocyanic acid.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-(2-methylphenyl)guanidine;isocyanic acid
PubChem CID176527766
Molecular FormulaC10H14N6O
Molecular Weight234.26 g/mol
Exact Mass234.12
IUPAC Name1-(diaminomethylidene)-2-(2-methylphenyl)guanidine;isocyanic acid
SMILESCc1ccccc1/N=C(\N)N=C(N)N.N=C=O
InChIInChI=1S/C9H13N5.CHNO/c1-6-4-2-3-5-7(6)13-9(12)14-8(10)11;2-1-3/h2-5H,1H3,(H6,10,11,12,13,14);2H
InChIKeyCCLDOLMODYXACW-UHFFFAOYSA-N
XLogP0.12
TPSA143.70 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 50.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(diaminomethylidene)-2-(2-methylphenyl)guanidine
CID 7155
1-(diaminomethylidene)-2-(2,3-dimethylphenyl)guanidine
CID 2730206
1-(diaminomethylidene)-2-(3-methyl-2-phenoxyphenyl)guanidine
CID 168604045
1-(diaminomethylidene)-2-[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]guanidine
CID 168604612
1-(diaminomethylidene)-2-(2-iodophenyl)guanidine;hydrochloride
CID 146317046
bis(1-(diaminomethylidene)-2-(2,4-dimethylphenyl)guanidine);ethene
CID 70011870
1-(diaminomethylidene)-2-(2-propanoylphenyl)guanidine
CID 168602691
1-(diaminomethylidene)-2-[2-[(4-methylphenyl)methylsulfanyl]phenyl]guanidine
CID 168602053
1-(diaminomethylidene)-2-(9,10-dioxoanthracen-1-yl)guanidine
CID 168606063
1-(diaminomethylidene)-2-[2-(methoxymethoxy)phenyl]guanidine
CID 168602475
N'-(2-methylphenyl)propanimidamide;dihydrochloride
CID 175785501
1-(diaminomethylidene)-2-[2-(2-hydroxyethyl)phenyl]guanidine
CID 168601501

Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-2-(2-methylphenyl)guanidine;isocyanic acid?
The IUPAC name of 1-(diaminomethylidene)-2-(2-methylphenyl)guanidine;isocyanic acid (CID 176527766) is 1-(diaminomethylidene)-2-(2-methylphenyl)guanidine;isocyanic acid.
What is the SMILES notation for 1-(diaminomethylidene)-2-(2-methylphenyl)guanidine;isocyanic acid?
The canonical SMILES for 1-(diaminomethylidene)-2-(2-methylphenyl)guanidine;isocyanic acid is Cc1ccccc1/N=C(\N)N=C(N)N.N=C=O.
What is the InChIKey of 1-(diaminomethylidene)-2-(2-methylphenyl)guanidine;isocyanic acid?
The InChIKey is CCLDOLMODYXACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5.CHNO/c1-6-4-2-3-5-7(6)13-9(12)14-8(10)11;2-1-3/h2-5H,1H3,(H6,10,11,12,13,14);2H.
What are the key properties of 1-(diaminomethylidene)-2-(2-methylphenyl)guanidine;isocyanic acid?
1-(diaminomethylidene)-2-(2-methylphenyl)guanidine;isocyanic acid has a molecular weight of 234.26 g/mol, XLogP of 0.12, 1 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-(2-methylphenyl)guanidine;isocyanic acid is sourced from PubChem (CID 176527766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).