1-[[3-[2-(diaminomethylidene)hydrazinyl]-14-thia-8,11,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaen-6-yl]imino]guanidine

C14H13N11S — CID 11383018

IUPAC1-[[3-[2-(diaminomethylidene)hydrazinyl]-14-thia-8,11,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaen-6-yl]imino]guanidine
SMILES[H]/N=C(N)/N=N/c1ccc(NN=C(N)N)c2c1ncc1c2nc2sccn21
InChIInChI=1S/C14H13N11S/c15-12(16)23-21-6-1-2-7(22-24-13(17)18)10-9(6)11-8(5-19-10)25-3-4-26-14(25)20-11/h1-5,21H,(H3,17,18)(H4,15,16,23)/b24-22+
InChIKeyOJVNIERSDOGAJR-ZNTNEXAZSA-N
MW367.40 g/mol
LogP1.67
Rot. Bonds3

About 1-[[3-[2-(diaminomethylidene)hydrazinyl]-14-thia-8,11,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaen-6-yl]imino]guanidine

1-[[3-[2-(diaminomethylidene)hydrazinyl]-14-thia-8,11,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaen-6-yl]imino]guanidine (PubChem CID 11383018) has the molecular formula C14H13N11S and a molecular weight of 367.40 g/mol. Its IUPAC name is 1-[[3-[2-(diaminomethylidene)hydrazinyl]-14-thia-8,11,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaen-6-yl]imino]guanidine.

Molecular Properties

Compound Name1-[[3-[2-(diaminomethylidene)hydrazinyl]-14-thia-8,11,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaen-6-yl]imino]guanidine
PubChem CID11383018
Molecular FormulaC14H13N11S
Molecular Weight367.40 g/mol
Exact Mass367.11
IUPAC Name1-[[3-[2-(diaminomethylidene)hydrazinyl]-14-thia-8,11,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaen-6-yl]imino]guanidine
SMILES[H]/N=C(N)/N=N/c1ccc(NN=C(N)N)c2c1ncc1c2nc2sccn21
InChIInChI=1S/C14H13N11S/c15-12(16)23-21-6-1-2-7(22-24-13(17)18)10-9(6)11-8(5-19-10)25-3-4-26-14(25)20-11/h1-5,21H,(H3,17,18)(H4,15,16,23)/b24-22+
InChIKeyOJVNIERSDOGAJR-ZNTNEXAZSA-N
XLogP1.67
TPSA181.21 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 51.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[2-(diaminomethylidene)hydrazinyl]-14-thia-8,11,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaen-6-yl]imino]guanidine?
The IUPAC name of 1-[[3-[2-(diaminomethylidene)hydrazinyl]-14-thia-8,11,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaen-6-yl]imino]guanidine (CID 11383018) is 1-[[3-[2-(diaminomethylidene)hydrazinyl]-14-thia-8,11,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaen-6-yl]imino]guanidine.
What is the SMILES notation for 1-[[3-[2-(diaminomethylidene)hydrazinyl]-14-thia-8,11,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaen-6-yl]imino]guanidine?
The canonical SMILES for 1-[[3-[2-(diaminomethylidene)hydrazinyl]-14-thia-8,11,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaen-6-yl]imino]guanidine is [H]/N=C(N)/N=N/c1ccc(NN=C(N)N)c2c1ncc1c2nc2sccn21.
What is the InChIKey of 1-[[3-[2-(diaminomethylidene)hydrazinyl]-14-thia-8,11,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaen-6-yl]imino]guanidine?
The InChIKey is OJVNIERSDOGAJR-ZNTNEXAZSA-N. The full InChI is InChI=1S/C14H13N11S/c15-12(16)23-21-6-1-2-7(22-24-13(17)18)10-9(6)11-8(5-19-10)25-3-4-26-14(25)20-11/h1-5,21H,(H3,17,18)(H4,15,16,23)/b24-22+.
What are the key properties of 1-[[3-[2-(diaminomethylidene)hydrazinyl]-14-thia-8,11,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaen-6-yl]imino]guanidine?
1-[[3-[2-(diaminomethylidene)hydrazinyl]-14-thia-8,11,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaen-6-yl]imino]guanidine has a molecular weight of 367.40 g/mol, XLogP of 1.67, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[2-(diaminomethylidene)hydrazinyl]-14-thia-8,11,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaen-6-yl]imino]guanidine is sourced from PubChem (CID 11383018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).