1-(N'-tert-butylcarbamimidoyl)-3-pyridin-4-ylurea

C11H17N5O — CID 70456473

IUPAC1-(N'-tert-butylcarbamimidoyl)-3-pyridin-4-ylurea
SMILESCC(C)(C)/N=C(\N)NC(=O)Nc1ccncc1
InChIInChI=1S/C11H17N5O/c1-11(2,3)16-9(12)15-10(17)14-8-4-6-13-7-5-8/h4-7H,1-3H3,(H4,12,13,14,15,16,17)
InChIKeyCJEGTERCJPMWGA-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.32
Rot. Bonds1

About 1-(N'-tert-butylcarbamimidoyl)-3-pyridin-4-ylurea

1-(N'-tert-butylcarbamimidoyl)-3-pyridin-4-ylurea (PubChem CID 70456473) has the molecular formula C11H17N5O and a molecular weight of 235.29 g/mol. Its IUPAC name is 1-(N'-tert-butylcarbamimidoyl)-3-pyridin-4-ylurea.

Molecular Properties

Compound Name1-(N'-tert-butylcarbamimidoyl)-3-pyridin-4-ylurea
PubChem CID70456473
Molecular FormulaC11H17N5O
Molecular Weight235.29 g/mol
Exact Mass235.14
IUPAC Name1-(N'-tert-butylcarbamimidoyl)-3-pyridin-4-ylurea
SMILESCC(C)(C)/N=C(\N)NC(=O)Nc1ccncc1
InChIInChI=1S/C11H17N5O/c1-11(2,3)16-9(12)15-10(17)14-8-4-6-13-7-5-8/h4-7H,1-3H3,(H4,12,13,14,15,16,17)
InChIKeyCJEGTERCJPMWGA-UHFFFAOYSA-N
XLogP1.32
TPSA92.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(N'-tert-butylcarbamimidoyl)-3-pyridin-3-ylurea
CID 70456930
1-amino-3-pyridin-4-ylurea
CID 15289585
2-tert-butyl-1-(4-tert-butylphenyl)guanidine
CID 55068593
2-tert-butyl-1-[4-(trifluoromethyl)phenyl]guanidine
CID 62378703
N'-tert-butylpyridine-4-carboximidamide
CID 63181474
1-(3,5-dimethylphenyl)-3-pyridin-4-ylurea
CID 47385463
2-carbamothioyl-2-methyl-N-pyridin-4-ylbutanamide
CID 114291848
1-[2-(4-fluorophenyl)propan-2-yl]-3-pyridin-4-ylurea
CID 110469738
1-(4-bromophenyl)-3-pyridin-4-ylurea
CID 677050
2-tert-butyl-1-(4-sulfamoylphenyl)guanidine
CID 55068310
1-(2-aminoethyl)-3-pyridin-4-ylurea
CID 82503728
3-chloro-2,2-dimethyl-N-pyridin-4-ylpropanamide
CID 63680701

Frequently Asked Questions

What is the IUPAC name of 1-(N'-tert-butylcarbamimidoyl)-3-pyridin-4-ylurea?
The IUPAC name of 1-(N'-tert-butylcarbamimidoyl)-3-pyridin-4-ylurea (CID 70456473) is 1-(N'-tert-butylcarbamimidoyl)-3-pyridin-4-ylurea.
What is the SMILES notation for 1-(N'-tert-butylcarbamimidoyl)-3-pyridin-4-ylurea?
The canonical SMILES for 1-(N'-tert-butylcarbamimidoyl)-3-pyridin-4-ylurea is CC(C)(C)/N=C(\N)NC(=O)Nc1ccncc1.
What is the InChIKey of 1-(N'-tert-butylcarbamimidoyl)-3-pyridin-4-ylurea?
The InChIKey is CJEGTERCJPMWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O/c1-11(2,3)16-9(12)15-10(17)14-8-4-6-13-7-5-8/h4-7H,1-3H3,(H4,12,13,14,15,16,17).
What are the key properties of 1-(N'-tert-butylcarbamimidoyl)-3-pyridin-4-ylurea?
1-(N'-tert-butylcarbamimidoyl)-3-pyridin-4-ylurea has a molecular weight of 235.29 g/mol, XLogP of 1.32, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N'-tert-butylcarbamimidoyl)-3-pyridin-4-ylurea is sourced from PubChem (CID 70456473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).