1-cyano-2-(3,3-dimethylbutan-2-yl)-3-(1-hydroxy-6-imino-3-pyridinyl)guanidine

C13H20N6O — CID 10356097

IUPAC1-cyano-2-(3,3-dimethylbutan-2-yl)-3-(1-hydroxy-6-imino-3-pyridinyl)guanidine
SMILES[H]/N=c1\ccc(N/C(=N/C(C)C(C)(C)C)NC#N)cn1O
InChIInChI=1S/C13H20N6O/c1-9(13(2,3)4)17-12(16-8-14)18-10-5-6-11(15)19(20)7-10/h5-7,9,15,20H,1-4H3,(H2,16,17,18)/b15-11+
InChIKeyTVUCOYQEWSWPGA-RVDMUPIBSA-N
MW276.34 g/mol
LogP1.48
Rot. Bonds2

About 1-cyano-2-(3,3-dimethylbutan-2-yl)-3-(1-hydroxy-6-imino-3-pyridinyl)guanidine

1-cyano-2-(3,3-dimethylbutan-2-yl)-3-(1-hydroxy-6-imino-3-pyridinyl)guanidine (PubChem CID 10356097) has the molecular formula C13H20N6O and a molecular weight of 276.34 g/mol. Its IUPAC name is 1-cyano-2-(3,3-dimethylbutan-2-yl)-3-(1-hydroxy-6-imino-3-pyridinyl)guanidine.

Molecular Properties

Compound Name1-cyano-2-(3,3-dimethylbutan-2-yl)-3-(1-hydroxy-6-imino-3-pyridinyl)guanidine
PubChem CID10356097
Molecular FormulaC13H20N6O
Molecular Weight276.34 g/mol
Exact Mass276.17
IUPAC Name1-cyano-2-(3,3-dimethylbutan-2-yl)-3-(1-hydroxy-6-imino-3-pyridinyl)guanidine
SMILES[H]/N=c1\ccc(N/C(=N/C(C)C(C)(C)C)NC#N)cn1O
InChIInChI=1S/C13H20N6O/c1-9(13(2,3)4)17-12(16-8-14)18-10-5-6-11(15)19(20)7-10/h5-7,9,15,20H,1-4H3,(H2,16,17,18)/b15-11+
InChIKeyTVUCOYQEWSWPGA-RVDMUPIBSA-N
XLogP1.48
TPSA109.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-cyano-2-[(2S)-3,3-dimethylbutan-2-yl]-3-pyridin-4-ylguanidine;hydrate
CID 76964023
1-cyano-2-[(2S)-3,3-dimethylbutan-2-yl]-3-pyridin-3-ylguanidine
CID 14443568
1-cyano-2-(3,3-dimethyl-1-oxobutan-2-yl)-3-pyridin-4-ylguanidine
CID 88883371
2-(3,3-dimethylbutan-2-yl)-1-isocyano-3-pyridin-4-ylguanidine
CID 59981719
N-[2,2-dichloro-1-[[[(6-chloro-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]propyl]benzamide
CID 74111202
4-chloro-N-[2,2-dichloro-1-[(E)-[[(6-chloro-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]propyl]benzamide
CID 22770907
1-cyano-2-methyl-3-phenylguanidine;ethane
CID 90945142
2-tert-butyl-1-cyano-3-(3,5-difluorophenyl)guanidine
CID 15020162
N-[2,2-dichloro-1-[(Z)-[[(6-chloro-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]propyl]-3,5-difluorobenzamide
CID 10298327
4-bromo-N-[1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]benzamide
CID 91376987
3-chloro-N-[2,2-dichloro-1-[(E)-[[(6-chloro-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]propyl]benzamide
CID 21241239
N-[1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]-3-phenylpropanamide
CID 73462636

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-(3,3-dimethylbutan-2-yl)-3-(1-hydroxy-6-imino-3-pyridinyl)guanidine?
The IUPAC name of 1-cyano-2-(3,3-dimethylbutan-2-yl)-3-(1-hydroxy-6-imino-3-pyridinyl)guanidine (CID 10356097) is 1-cyano-2-(3,3-dimethylbutan-2-yl)-3-(1-hydroxy-6-imino-3-pyridinyl)guanidine.
What is the SMILES notation for 1-cyano-2-(3,3-dimethylbutan-2-yl)-3-(1-hydroxy-6-imino-3-pyridinyl)guanidine?
The canonical SMILES for 1-cyano-2-(3,3-dimethylbutan-2-yl)-3-(1-hydroxy-6-imino-3-pyridinyl)guanidine is [H]/N=c1\ccc(N/C(=N/C(C)C(C)(C)C)NC#N)cn1O.
What is the InChIKey of 1-cyano-2-(3,3-dimethylbutan-2-yl)-3-(1-hydroxy-6-imino-3-pyridinyl)guanidine?
The InChIKey is TVUCOYQEWSWPGA-RVDMUPIBSA-N. The full InChI is InChI=1S/C13H20N6O/c1-9(13(2,3)4)17-12(16-8-14)18-10-5-6-11(15)19(20)7-10/h5-7,9,15,20H,1-4H3,(H2,16,17,18)/b15-11+.
What are the key properties of 1-cyano-2-(3,3-dimethylbutan-2-yl)-3-(1-hydroxy-6-imino-3-pyridinyl)guanidine?
1-cyano-2-(3,3-dimethylbutan-2-yl)-3-(1-hydroxy-6-imino-3-pyridinyl)guanidine has a molecular weight of 276.34 g/mol, XLogP of 1.48, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-(3,3-dimethylbutan-2-yl)-3-(1-hydroxy-6-imino-3-pyridinyl)guanidine is sourced from PubChem (CID 10356097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).