1-[[(N'-cyanocarbamimidoyl)amino]methyl]-2-ethynylguanidine;1-cyano-2-[(4-oxo-1,3-diazinan-1-yl)methyl]guanidine;[(N'-ethynylcarbamimidoyl)amino]methylurea

C18H30N18O2 — CID 176540786

IUPAC1-[[(N'-cyanocarbamimidoyl)amino]methyl]-2-ethynylguanidine;1-cyano-2-[(4-oxo-1,3-diazinan-1-yl)methyl]guanidine;[(N'-ethynylcarbamimidoyl)amino]methylurea
SMILESC#C/N=C(\N)NCN/C(N)=N/C#N.C#C/N=C(\N)NCNC(N)=O.N#CNC(N)=NCN1CCC(=O)NC1
InChIInChI=1S/C7H12N6O.C6H9N7.C5H9N5O/c8-3-10-7(9)12-5-13-2-1-6(14)11-4-13;1-2-10-5(8)12-4-13-6(9)11-3-7;1-2-8-4(6)9-3-10-5(7)11/h1-2,4-5H2,(H,11,14)(H3,9,10,12);1H,4H2,(H3,8,10,12)(H3,9,11,13);1H,3H2,(H3,6,8,9)(H3,7,10,11)
InChIKeyXEJFJIYHXXXTQU-UHFFFAOYSA-N
MW530.56 g/mol
LogP-5.96
Rot. Bonds6

About 1-[[(N'-cyanocarbamimidoyl)amino]methyl]-2-ethynylguanidine;1-cyano-2-[(4-oxo-1,3-diazinan-1-yl)methyl]guanidine;[(N'-ethynylcarbamimidoyl)amino]methylurea

1-[[(N'-cyanocarbamimidoyl)amino]methyl]-2-ethynylguanidine;1-cyano-2-[(4-oxo-1,3-diazinan-1-yl)methyl]guanidine;[(N'-ethynylcarbamimidoyl)amino]methylurea (PubChem CID 176540786) has the molecular formula C18H30N18O2 and a molecular weight of 530.56 g/mol. Its IUPAC name is 1-[[(N'-cyanocarbamimidoyl)amino]methyl]-2-ethynylguanidine;1-cyano-2-[(4-oxo-1,3-diazinan-1-yl)methyl]guanidine;[(N'-ethynylcarbamimidoyl)amino]methylurea.

Molecular Properties

Compound Name1-[[(N'-cyanocarbamimidoyl)amino]methyl]-2-ethynylguanidine;1-cyano-2-[(4-oxo-1,3-diazinan-1-yl)methyl]guanidine;[(N'-ethynylcarbamimidoyl)amino]methylurea
PubChem CID176540786
Molecular FormulaC18H30N18O2
Molecular Weight530.56 g/mol
Exact Mass530.28
IUPAC Name1-[[(N'-cyanocarbamimidoyl)amino]methyl]-2-ethynylguanidine;1-cyano-2-[(4-oxo-1,3-diazinan-1-yl)methyl]guanidine;[(N'-ethynylcarbamimidoyl)amino]methylurea
SMILESC#C/N=C(\N)NCN/C(N)=N/C#N.C#C/N=C(\N)NCNC(N)=O.N#CNC(N)=NCN1CCC(=O)NC1
InChIInChI=1S/C7H12N6O.C6H9N7.C5H9N5O/c8-3-10-7(9)12-5-13-2-1-6(14)11-4-13;1-2-10-5(8)12-4-13-6(9)11-3-7;1-2-8-4(6)9-3-10-5(7)11/h1-2,4-5H2,(H,11,14)(H3,9,10,12);1H,4H2,(H3,8,10,12)(H3,9,11,13);1H,3H2,(H3,6,8,9)(H3,7,10,11)
InChIKeyXEJFJIYHXXXTQU-UHFFFAOYSA-N
XLogP-5.96
TPSA336.68 Ų
H-Bond Donors11
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.56
LogP ≤ 5-5.96
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-Cyano-2-[(4-oxo-1,3-diazinan-1-yl)methyl]guanidine
CID 148630679

Frequently Asked Questions

What is the IUPAC name of 1-[[(N'-cyanocarbamimidoyl)amino]methyl]-2-ethynylguanidine;1-cyano-2-[(4-oxo-1,3-diazinan-1-yl)methyl]guanidine;[(N'-ethynylcarbamimidoyl)amino]methylurea?
The IUPAC name of 1-[[(N'-cyanocarbamimidoyl)amino]methyl]-2-ethynylguanidine;1-cyano-2-[(4-oxo-1,3-diazinan-1-yl)methyl]guanidine;[(N'-ethynylcarbamimidoyl)amino]methylurea (CID 176540786) is 1-[[(N'-cyanocarbamimidoyl)amino]methyl]-2-ethynylguanidine;1-cyano-2-[(4-oxo-1,3-diazinan-1-yl)methyl]guanidine;[(N'-ethynylcarbamimidoyl)amino]methylurea.
What is the SMILES notation for 1-[[(N'-cyanocarbamimidoyl)amino]methyl]-2-ethynylguanidine;1-cyano-2-[(4-oxo-1,3-diazinan-1-yl)methyl]guanidine;[(N'-ethynylcarbamimidoyl)amino]methylurea?
The canonical SMILES for 1-[[(N'-cyanocarbamimidoyl)amino]methyl]-2-ethynylguanidine;1-cyano-2-[(4-oxo-1,3-diazinan-1-yl)methyl]guanidine;[(N'-ethynylcarbamimidoyl)amino]methylurea is C#C/N=C(\N)NCN/C(N)=N/C#N.C#C/N=C(\N)NCNC(N)=O.N#CNC(N)=NCN1CCC(=O)NC1.
What is the InChIKey of 1-[[(N'-cyanocarbamimidoyl)amino]methyl]-2-ethynylguanidine;1-cyano-2-[(4-oxo-1,3-diazinan-1-yl)methyl]guanidine;[(N'-ethynylcarbamimidoyl)amino]methylurea?
The InChIKey is XEJFJIYHXXXTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N6O.C6H9N7.C5H9N5O/c8-3-10-7(9)12-5-13-2-1-6(14)11-4-13;1-2-10-5(8)12-4-13-6(9)11-3-7;1-2-8-4(6)9-3-10-5(7)11/h1-2,4-5H2,(H,11,14)(H3,9,10,12);1H,4H2,(H3,8,10,12)(H3,9,11,13);1H,3H2,(H3,6,8,9)(H3,7,10,11).
What are the key properties of 1-[[(N'-cyanocarbamimidoyl)amino]methyl]-2-ethynylguanidine;1-cyano-2-[(4-oxo-1,3-diazinan-1-yl)methyl]guanidine;[(N'-ethynylcarbamimidoyl)amino]methylurea?
1-[[(N'-cyanocarbamimidoyl)amino]methyl]-2-ethynylguanidine;1-cyano-2-[(4-oxo-1,3-diazinan-1-yl)methyl]guanidine;[(N'-ethynylcarbamimidoyl)amino]methylurea has a molecular weight of 530.56 g/mol, XLogP of -5.96, 6 rotatable bonds, 11 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(N'-cyanocarbamimidoyl)amino]methyl]-2-ethynylguanidine;1-cyano-2-[(4-oxo-1,3-diazinan-1-yl)methyl]guanidine;[(N'-ethynylcarbamimidoyl)amino]methylurea is sourced from PubChem (CID 176540786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).