1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-(4-nitropyrazol-1-yl)ethyl]guanidine

C13H19N7O2S — CID 109423858

IUPAC1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-(4-nitropyrazol-1-yl)ethyl]guanidine
SMILESC/N=C(/NCCn1cc([N+](=O)[O-])cn1)N(C)Cc1csc(C)n1
InChIInChI=1S/C13H19N7O2S/c1-10-17-11(9-23-10)7-18(3)13(14-2)15-4-5-19-8-12(6-16-19)20(21)22/h6,8-9H,4-5,7H2,1-3H3,(H,14,15)
InChIKeyKQUBIYFVBAASDR-UHFFFAOYSA-N
MW337.41 g/mol
LogP1.26
Rot. Bonds6

About 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-(4-nitropyrazol-1-yl)ethyl]guanidine

1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-(4-nitropyrazol-1-yl)ethyl]guanidine (PubChem CID 109423858) has the molecular formula C13H19N7O2S and a molecular weight of 337.41 g/mol. Its IUPAC name is 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-(4-nitropyrazol-1-yl)ethyl]guanidine.

Molecular Properties

Compound Name1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-(4-nitropyrazol-1-yl)ethyl]guanidine
PubChem CID109423858
Molecular FormulaC13H19N7O2S
Molecular Weight337.41 g/mol
Exact Mass337.13
IUPAC Name1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-(4-nitropyrazol-1-yl)ethyl]guanidine
SMILESC/N=C(/NCCn1cc([N+](=O)[O-])cn1)N(C)Cc1csc(C)n1
InChIInChI=1S/C13H19N7O2S/c1-10-17-11(9-23-10)7-18(3)13(14-2)15-4-5-19-8-12(6-16-19)20(21)22/h6,8-9H,4-5,7H2,1-3H3,(H,14,15)
InChIKeyKQUBIYFVBAASDR-UHFFFAOYSA-N
XLogP1.26
TPSA101.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(4-nitropyrazol-1-yl)ethyl]guanidine
CID 109456312
3-[2-(2,6-dioxopiperidin-1-yl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109422145
1-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 111487593
3-(2-ethylsulfonylethyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109420918
3-[2-(4-acetylpiperazin-1-yl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423547
3-[2-(ethylsulfonylamino)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109422304
N-[2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 109420958
1,2-dimethyl-3-(2-methylsulfonylethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109420853
3-[2-(tert-butylamino)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424489
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 109425058
3-[2-[cyclopropyl(ethyl)amino]ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109422243
1,2-dimethyl-3-[2-(2-methylpiperidin-1-yl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109425118

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-(4-nitropyrazol-1-yl)ethyl]guanidine?
The IUPAC name of 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-(4-nitropyrazol-1-yl)ethyl]guanidine (CID 109423858) is 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-(4-nitropyrazol-1-yl)ethyl]guanidine.
What is the SMILES notation for 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-(4-nitropyrazol-1-yl)ethyl]guanidine?
The canonical SMILES for 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-(4-nitropyrazol-1-yl)ethyl]guanidine is C/N=C(/NCCn1cc([N+](=O)[O-])cn1)N(C)Cc1csc(C)n1.
What is the InChIKey of 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-(4-nitropyrazol-1-yl)ethyl]guanidine?
The InChIKey is KQUBIYFVBAASDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N7O2S/c1-10-17-11(9-23-10)7-18(3)13(14-2)15-4-5-19-8-12(6-16-19)20(21)22/h6,8-9H,4-5,7H2,1-3H3,(H,14,15).
What are the key properties of 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-(4-nitropyrazol-1-yl)ethyl]guanidine?
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-(4-nitropyrazol-1-yl)ethyl]guanidine has a molecular weight of 337.41 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-(4-nitropyrazol-1-yl)ethyl]guanidine is sourced from PubChem (CID 109423858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).