1-(diaminomethylidene)-3-prop-2-enylguanidine;hydrochloride

C5H12ClN5 — CID 176517138

IUPAC1-(diaminomethylidene)-3-prop-2-enylguanidine;hydrochloride
SMILESCl.[H]/N=C(/N=C(N)N)NCC=C
InChIInChI=1S/C5H11N5.ClH/c1-2-3-9-5(8)10-4(6)7;/h2H,1,3H2,(H6,6,7,8,9,10);1H
InChIKeyTURJMQNFYZZUNY-UHFFFAOYSA-N
MW177.64 g/mol
LogP-0.61
Rot. Bonds2

About 1-(diaminomethylidene)-3-prop-2-enylguanidine;hydrochloride

1-(diaminomethylidene)-3-prop-2-enylguanidine;hydrochloride (PubChem CID 176517138) has the molecular formula C5H12ClN5 and a molecular weight of 177.64 g/mol. Its IUPAC name is 1-(diaminomethylidene)-3-prop-2-enylguanidine;hydrochloride.

Molecular Properties

Compound Name1-(diaminomethylidene)-3-prop-2-enylguanidine;hydrochloride
PubChem CID176517138
Molecular FormulaC5H12ClN5
Molecular Weight177.64 g/mol
Exact Mass177.08
IUPAC Name1-(diaminomethylidene)-3-prop-2-enylguanidine;hydrochloride
SMILESCl.[H]/N=C(/N=C(N)N)NCC=C
InChIInChI=1S/C5H11N5.ClH/c1-2-3-9-5(8)10-4(6)7;/h2H,1,3H2,(H6,6,7,8,9,10);1H
InChIKeyTURJMQNFYZZUNY-UHFFFAOYSA-N
XLogP-0.61
TPSA100.28 Ų
H-Bond Donors4
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.64
LogP ≤ 5-0.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-3-prop-2-enylguanidine;hydrochloride?
The IUPAC name of 1-(diaminomethylidene)-3-prop-2-enylguanidine;hydrochloride (CID 176517138) is 1-(diaminomethylidene)-3-prop-2-enylguanidine;hydrochloride.
What is the SMILES notation for 1-(diaminomethylidene)-3-prop-2-enylguanidine;hydrochloride?
The canonical SMILES for 1-(diaminomethylidene)-3-prop-2-enylguanidine;hydrochloride is Cl.[H]/N=C(/N=C(N)N)NCC=C.
What is the InChIKey of 1-(diaminomethylidene)-3-prop-2-enylguanidine;hydrochloride?
The InChIKey is TURJMQNFYZZUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N5.ClH/c1-2-3-9-5(8)10-4(6)7;/h2H,1,3H2,(H6,6,7,8,9,10);1H.
What are the key properties of 1-(diaminomethylidene)-3-prop-2-enylguanidine;hydrochloride?
1-(diaminomethylidene)-3-prop-2-enylguanidine;hydrochloride has a molecular weight of 177.64 g/mol, XLogP of -0.61, 2 rotatable bonds, 4 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-3-prop-2-enylguanidine;hydrochloride is sourced from PubChem (CID 176517138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).