1-cyano-2-[(2S)-3,3-dimethylbutan-2-yl]-3-pyridin-3-ylguanidine

C13H19N5 — CID 14443568

IUPAC1-cyano-2-[(2S)-3,3-dimethylbutan-2-yl]-3-pyridin-3-ylguanidine
SMILESC[C@H](/N=C(\NC#N)Nc1cccnc1)C(C)(C)C
InChIInChI=1S/C13H19N5/c1-10(13(2,3)4)17-12(16-9-14)18-11-6-5-7-15-8-11/h5-8,10H,1-4H3,(H2,16,17,18)/t10-/m0/s1
InChIKeyYJCUMRGFIIKHFP-JTQLQIEISA-N
MW245.33 g/mol
LogP2.35
Rot. Bonds2

About 1-cyano-2-[(2S)-3,3-dimethylbutan-2-yl]-3-pyridin-3-ylguanidine

1-cyano-2-[(2S)-3,3-dimethylbutan-2-yl]-3-pyridin-3-ylguanidine (PubChem CID 14443568) has the molecular formula C13H19N5 and a molecular weight of 245.33 g/mol. Its IUPAC name is 1-cyano-2-[(2S)-3,3-dimethylbutan-2-yl]-3-pyridin-3-ylguanidine.

Molecular Properties

Compound Name1-cyano-2-[(2S)-3,3-dimethylbutan-2-yl]-3-pyridin-3-ylguanidine
PubChem CID14443568
Molecular FormulaC13H19N5
Molecular Weight245.33 g/mol
Exact Mass245.16
IUPAC Name1-cyano-2-[(2S)-3,3-dimethylbutan-2-yl]-3-pyridin-3-ylguanidine
SMILESC[C@H](/N=C(\NC#N)Nc1cccnc1)C(C)(C)C
InChIInChI=1S/C13H19N5/c1-10(13(2,3)4)17-12(16-9-14)18-11-6-5-7-15-8-11/h5-8,10H,1-4H3,(H2,16,17,18)/t10-/m0/s1
InChIKeyYJCUMRGFIIKHFP-JTQLQIEISA-N
XLogP2.35
TPSA73.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

1-cyano-2-[(2S)-3,3-dimethylbutan-2-yl]-3-pyridin-4-ylguanidine;hydrate
CID 76964023
4-bromo-N-[1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]benzamide
CID 91376987
1-cyano-2-(2-methylpentan-2-yl)-3-pyridin-3-ylguanidine
CID 3042788
N-[1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]-3-phenylpropanamide
CID 73462636
1-cyano-2-(furan-2-yl)-3-pyridin-3-ylguanidine
CID 21152599
4-chloro-N-[(1R)-2,2-dichloro-1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]propyl]benzamide
CID 54582951
4-chloro-N-[(1S)-2,2-dichloro-1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]propyl]benzamide
CID 91333617
N-[2,2,2-trichloro-1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]ethyl]benzamide
CID 22953517
N-[1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 10181463
4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-3-hydroxy-2,2-dimethylpropyl]benzamide
CID 18770686
3-chloro-N-[2,2-dichloro-1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]propyl]benzamide
CID 85331489
4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-4-methoxy-2,2-dimethylbutyl]benzamide
CID 18770668

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[(2S)-3,3-dimethylbutan-2-yl]-3-pyridin-3-ylguanidine?
The IUPAC name of 1-cyano-2-[(2S)-3,3-dimethylbutan-2-yl]-3-pyridin-3-ylguanidine (CID 14443568) is 1-cyano-2-[(2S)-3,3-dimethylbutan-2-yl]-3-pyridin-3-ylguanidine.
What is the SMILES notation for 1-cyano-2-[(2S)-3,3-dimethylbutan-2-yl]-3-pyridin-3-ylguanidine?
The canonical SMILES for 1-cyano-2-[(2S)-3,3-dimethylbutan-2-yl]-3-pyridin-3-ylguanidine is C[C@H](/N=C(\NC#N)Nc1cccnc1)C(C)(C)C.
What is the InChIKey of 1-cyano-2-[(2S)-3,3-dimethylbutan-2-yl]-3-pyridin-3-ylguanidine?
The InChIKey is YJCUMRGFIIKHFP-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19N5/c1-10(13(2,3)4)17-12(16-9-14)18-11-6-5-7-15-8-11/h5-8,10H,1-4H3,(H2,16,17,18)/t10-/m0/s1.
What are the key properties of 1-cyano-2-[(2S)-3,3-dimethylbutan-2-yl]-3-pyridin-3-ylguanidine?
1-cyano-2-[(2S)-3,3-dimethylbutan-2-yl]-3-pyridin-3-ylguanidine has a molecular weight of 245.33 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[(2S)-3,3-dimethylbutan-2-yl]-3-pyridin-3-ylguanidine is sourced from PubChem (CID 14443568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).