3-(diaminomethylidene)-1,1-dimethyl-2-prop-1-ynylguanidine

C7H13N5 — CID 141023313

IUPAC3-(diaminomethylidene)-1,1-dimethyl-2-prop-1-ynylguanidine
SMILESCC#C/N=C(/N=C(N)N)N(C)C
InChIInChI=1S/C7H13N5/c1-4-5-10-7(12(2)3)11-6(8)9/h1-3H3,(H4,8,9,10,11)
InChIKeyYBGJHGLIGXHGTE-UHFFFAOYSA-N
MW167.22 g/mol
LogP-0.84
Rot. Bonds

About 3-(diaminomethylidene)-1,1-dimethyl-2-prop-1-ynylguanidine

3-(diaminomethylidene)-1,1-dimethyl-2-prop-1-ynylguanidine (PubChem CID 141023313) has the molecular formula C7H13N5 and a molecular weight of 167.22 g/mol. Its IUPAC name is 3-(diaminomethylidene)-1,1-dimethyl-2-prop-1-ynylguanidine.

Molecular Properties

Compound Name3-(diaminomethylidene)-1,1-dimethyl-2-prop-1-ynylguanidine
PubChem CID141023313
Molecular FormulaC7H13N5
Molecular Weight167.22 g/mol
Exact Mass167.12
IUPAC Name3-(diaminomethylidene)-1,1-dimethyl-2-prop-1-ynylguanidine
SMILESCC#C/N=C(/N=C(N)N)N(C)C
InChIInChI=1S/C7H13N5/c1-4-5-10-7(12(2)3)11-6(8)9/h1-3H3,(H4,8,9,10,11)
InChIKeyYBGJHGLIGXHGTE-UHFFFAOYSA-N
XLogP-0.84
TPSA80.00 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.22
LogP ≤ 5-0.84
H-Bond Donors ≤ 52
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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(diaminomethylidene)-1,1-dimethyl-2-prop-1-ynylguanidine?
The IUPAC name of 3-(diaminomethylidene)-1,1-dimethyl-2-prop-1-ynylguanidine (CID 141023313) is 3-(diaminomethylidene)-1,1-dimethyl-2-prop-1-ynylguanidine.
What is the SMILES notation for 3-(diaminomethylidene)-1,1-dimethyl-2-prop-1-ynylguanidine?
The canonical SMILES for 3-(diaminomethylidene)-1,1-dimethyl-2-prop-1-ynylguanidine is CC#C/N=C(/N=C(N)N)N(C)C.
What is the InChIKey of 3-(diaminomethylidene)-1,1-dimethyl-2-prop-1-ynylguanidine?
The InChIKey is YBGJHGLIGXHGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N5/c1-4-5-10-7(12(2)3)11-6(8)9/h1-3H3,(H4,8,9,10,11).
What are the key properties of 3-(diaminomethylidene)-1,1-dimethyl-2-prop-1-ynylguanidine?
3-(diaminomethylidene)-1,1-dimethyl-2-prop-1-ynylguanidine has a molecular weight of 167.22 g/mol, XLogP of -0.84, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diaminomethylidene)-1,1-dimethyl-2-prop-1-ynylguanidine is sourced from PubChem (CID 141023313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).